S100B

Protein s100-b (s-100 protein beta chain)

Reviewed UniProt entries for S100B and its protein partners


UniProt code UniProt Name Protein Name Gene Name Organism Length
P02638 S100B_BOVIN Protein S100-B (S-100 protein beta chain) (S-100 protein subunit beta) (S100 calcium-binding protein B) S100B Bos taurus (Bovine) 92
P04271 S100B_HUMAN Protein S100-B (S-100 protein beta chain) (S-100 protein subunit beta) (S100 calcium-binding protein B) S100B Homo sapiens (Human) 92
P50114 S100B_MOUSE Protein S100-B (S-100 protein beta chain) (S-100 protein subunit beta) (S100 calcium-binding protein B) S100b Mus musculus (Mouse) 92
Q6YNR6 S100B_RABIT Protein S100-B (S-100 protein beta chain) (S-100 protein subunit beta) (S100 calcium-binding protein B) S100B Oryctolagus cuniculus (Rabbit) 92
P04631 S100B_RAT Protein S100-B (S-100 protein beta chain) (S-100 protein subunit beta) (S100 calcium-binding protein B) S100b Rattus norvegicus (Rat) 92

Small molecules tested in S100B binding assays:

19 datapoints for 18 distinct small molecules


Name SBi1
Affinity Kd 35 +- 12 uM
Assay description Binding assay to S100B-Calcium; monitoring intrinsec Fluorescence of the cmp or a Trp near by. Compounds also tested in 1ari malignant melanoma cells. SBi2 and SBi7 didnt inhibit the cell growth; perhaps no cell penetrant; SBi3 more cell toxicity than expected; perhaps hitting other target
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/jm0497038
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name SBi2
Affinity Kd 4.5uM
Assay description Binding assay to S100B-Calcium; monitoring intrinsec Fluorescence of the cmp or a Trp near by. Compounds also tested in 1ari malignant melanoma cells. SBi2 and SBi7 didnt inhibit the cell growth; perhaps no cell penetrant; SBi3 more cell toxicity than expected; perhaps hitting other target
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/jm0497038
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name SBi3
Affinity Kd 120uM
Assay description Binding assay to S100B-Calcium; monitoring intrinsec Fluorescence of the cmp or a Trp near by. Compounds also tested in 1ari malignant melanoma cells. SBi2 and SBi7 didnt inhibit the cell growth; perhaps no cell penetrant; SBi3 more cell toxicity than expected; perhaps hitting other target
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/jm0497038
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name SBi4
Affinity Kd 2uM
Assay description Binding assay to S100B-Calcium; monitoring intrinsec Fluorescence of the cmp or a Trp near by. Compounds also tested in 1ari malignant melanoma cells. SBi2 and SBi7 didnt inhibit the cell growth; perhaps no cell penetrant; SBi3 more cell toxicity than expected; perhaps hitting other target
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/jm0497038
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name SBi5
Affinity Kd 4.5uM
Assay description Binding assay to S100B-Calcium; monitoring intrinsec Fluorescence of the cmp or a Trp near by. Compounds also tested in 1ari malignant melanoma cells. SBi2 and SBi7 didnt inhibit the cell growth; perhaps no cell penetrant; SBi3 more cell toxicity than expected; perhaps hitting other target
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/jm0497038
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name SBi6
Affinity Kd 18uM
Assay description Binding assay to S100B-Calcium; monitoring intrinsec Fluorescence of the cmp or a Trp near by. Compounds also tested in 1ari malignant melanoma cells. SBi2 and SBi7 didnt inhibit the cell growth; perhaps no cell penetrant; SBi3 more cell toxicity than expected; perhaps hitting other target
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/jm0497038
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name SBi7
Affinity Kd 8uM
Assay description Binding assay to S100B-Calcium; monitoring intrinsec Fluorescence of the cmp or a Trp near by. Compounds also tested in 1ari malignant melanoma cells. SBi2 and SBi7 didnt inhibit the cell growth; perhaps no cell penetrant; SBi3 more cell toxicity than expected; perhaps hitting other target
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/jm0497038
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name SBi132
Affinity Kd (HSQC NMR) 80 +- 20 uM
Assay description Binding of the 3 SM to Ca2+-S100B was assessed by monitoring the perturbations of backbone 1H-15N and 1H-13C HSQC NMR experiments. Kd obtained by HSQC titrations with the SM.
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/bi9005754
Doc title Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
PDB 3GK1 - (32A)

Name SBi279
Affinity Kd (HSQC NMR) 2.0 +- 1.0 mM
Assay description Binding of the 3 SM to Ca2+-S100B was assessed by monitoring the perturbations of backbone 1H-15N and 1H-13C HSQC NMR experiments. Kd obtained by HSQC titrations with the SM.
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/bi9005754
Doc title Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
PDB 3GK2 - (27A)

Name SBi523
Affinity Kd (HSQC NMR) 0.120 +- 0.03mM
Assay description Binding of the 3 SM to Ca2+-S100B was assessed by monitoring the perturbations of backbone 1H-15N and 1H-13C HSQC NMR experiments. Kd obtained by HSQC titrations with the SM.
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1021/bi9005754
Doc title Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
PDB 3GK4 - (53A)

Name SBi1
Affinity Kd (ITC Ca2+S100B) 35 +- 12 uM
Assay description titration to Ca2+/S100B
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1016/j.jmb.2008.06.047
Doc title Divalent metal ion complexes of S100B in the absence and presence of pentamidine.
PDB 3CR4 - (PNT)

Name SBi1
Affinity Kd (ITC Zn2+; Ca2+S100B) 35 +- 12 uM
Assay description titration to Zn2+;Ca2+/S100B
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://dx.doi.org/10.1016/j.jmb.2008.06.047
Doc title Divalent metal ion complexes of S100B in the absence and presence of pentamidine.
PDB 3CR5 - (PNT)

Name CHEMBL185802
Affinity Kd = 2uM
Assay description Binding to holo-S100B protein
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://www.ncbi.nlm.nih.gov/pubmed/15456252
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name CHEMBL187059
Affinity Kd = 120uM
Assay description Binding to holo-S100B protein
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://www.ncbi.nlm.nih.gov/pubmed/15456252
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name CHEMBL364410
Affinity Kd = 4.5uM
Assay description Binding to holo-S100B protein
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://www.ncbi.nlm.nih.gov/pubmed/15456252
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name CHEMBL365434
Affinity Kd = 8.1uM
Assay description Binding to holo-S100B protein
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://www.ncbi.nlm.nih.gov/pubmed/15456252
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name CHEMBL433966
Affinity Kd = 18.3uM
Assay description Binding to holo-S100B protein
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://www.ncbi.nlm.nih.gov/pubmed/15456252
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name CHEMBL434915
Affinity Kd = 4.5uM
Assay description Binding to holo-S100B protein
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://www.ncbi.nlm.nih.gov/pubmed/15456252
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

Name CHEMBL55
Affinity Kd = 1uM
Assay description Binding to holo-S100B protein
-- Direct single protein target assigned: S100B_HUMAN (Expert curation) --
DOI http://www.ncbi.nlm.nih.gov/pubmed/15456252
Doc title Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.
PDB None

32 PDB entries for S100B and its protein partners


1B4C
The use of dipolar couplings for determining the solution structure of rat apo-S100B(betabeta).

Entity type Code Description
polypeptide(L) P04631 PROTEIN (S-100 PROTEIN, BETA CHAIN)

1CFP
The solution structure of the bovine S100B protein dimer in the calcium-free state.

Entity type Code Description
polypeptide(L) P02638 S100B

1DT7
Structure of the negative regulatory domain of p53 bound to S100B(betabeta).

Entity type Code Description
polypeptide(L) P04631 S100 CALCIUM-BINDING PROTEIN
polypeptide(L) P04637 CELLULAR TUMOR ANTIGEN P53

1MHO
A novel mode of target recognition suggested by the 2.0 A structure of holo S100B from bovine brain.

Entity type Code Description
polypeptide(L) P02638 S-100 PROTEIN

1MQ1
A novel S100 target conformation is revealed by the solution structure of the Ca2+-S100B-TRTK-12 complex.

Entity type Code Description
polypeptide(L) P04271 S-100 protein, beta chain
polypeptide(L) P52907 F-actin capping protein alpha-1 subunit

1MWN
Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12

Entity type Code Description
polypeptide(L) P04631 S-100 protein, beta chain
polypeptide(L) P52907 F-actin capping protein alpha-1 subunit

1PSB
Structure of the Ca(2+)/S100B/NDR Kinase Peptide Complex: Insights into S100 Target Specificity and Activation of the Kinase.

Entity type Code Description
polypeptide(L) P02638 S-100 protein, beta chain
polypeptide(L) Q15208 Ndr Ser/Thr kinase-like protein

1QLK
Solution structure of calcium-bound rat S100B(betabeta) as determined by nuclear magnetic resonance spectroscopy,.

Entity type Code Description
polypeptide(L) P04631 S-100 PROTEIN

1SYM
Solution structure of rat apo-S100B(beta beta) as determined by NMR spectroscopy.

Entity type Code Description
polypeptide(L) P04631 S100B

1UWO
A novel calcium-sensitive switch revealed by the structure of human S100B in the calcium-bound form.

Entity type Code Description
polypeptide(L) P04271 S100B

1XYD
Solution Structure of Zinc- and Calcium-Bound Rat S100B as Determined by Nuclear Magnetic Resonance Spectroscopy

Entity type Code Description
polypeptide(L) P04631 S-100 protein, beta chain

2H61
Structural and functional insights into RAGE activation by multimeric S100B.

Entity type Code Description
polypeptide(L) P04271 Protein S100-B
polypeptide(L) P04271 Protein S100-B
Ligand PG4 TETRAETHYLENE GLYCOL

2K7O
Refinement of the solution structure and dynamic properties of Ca(2+)-bound rat S100B.

Entity type Code Description
polypeptide(L) P04631 Protein S100-B

2PRU
Analysis of the structure of human apo-S100B at low temperature indicates a unimodal conformational distribution is adopted by calcium-free S100 proteins.

Entity type Code Description
polypeptide(L) P04271 Protein S100-B

3CR2
Divalent metal ion complexes of S100B in the absence and presence of pentamidine.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B

3CR4
Divalent metal ion complexes of S100B in the absence and presence of pentamidine.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand PNT 1,5-BIS(4-AMIDINOPHENOXY)PENTANE

3CR5
Divalent metal ion complexes of S100B in the absence and presence of pentamidine.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand PNT 1,5-BIS(4-AMIDINOPHENOXY)PENTANE

3CZT
The crystal structures of human S100B in the zinc- and calcium-loaded state at three pH values reveal zinc ligand swapping.

Entity type Code Description
polypeptide(L) P04271 Protein S100-B

3D0Y
The crystal structures of human S100B in the zinc- and calcium-loaded state at three pH values reveal zinc ligand swapping.

Entity type Code Description
polypeptide(L) P04271 Protein S100-B
polypeptide(L) P04271 Protein S100-B
Ligand PG4 TETRAETHYLENE GLYCOL

3D10
The crystal structures of human S100B in the zinc- and calcium-loaded state at three pH values reveal zinc ligand swapping.

Entity type Code Description
polypeptide(L) P04271 Protein S100-B
Ligand PGE TRIETHYLENE GLYCOL

3GK1
Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand 32A 2-[(5-HEX-1-YN-1-YLFURAN-2-YL)CARBONYL]-N-METHYLHYDRAZINECARBOTHIOAMIDE

3GK2
Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand 27A (Z)-2-[2-(4-METHYLPIPERAZIN-1-YL)BENZYL]DIAZENECARBOTHIOAMIDE

3GK4
Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand 53A ETHYL 5-{[(1R)-1-(ETHOXYCARBONYL)-2-OXOPROPYL]SULFANYL}-1,2-DIHYDRO[1,2,3]TRIAZOLO[1,5-A]QUINAZOLINE-3-CARBOXYLATE

3HCM
Fragmenting the S100B-p53 Interaction: Combined Virtual/Biophysical Screening Approaches to Identify Ligands

Entity type Code Description
polypeptide(L) P04271 Protein S100-B
Ligand S45 (3R)-3-[3-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]PIPERIDINE

3IQO
The Effects of CapZ Peptide (TRTK-12) Binding to S100B-Ca(2+) as Examined by NMR and X-ray Crystallography

Entity type Code Description
polypeptide(L) P02638 Protein S100-B

3IQQ
The Effects of CapZ Peptide (TRTK-12) Binding to S100B-Ca(2+) as Examined by NMR and X-ray Crystallography

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
polypeptide(L) 3IQQ TRTK12 peptide, CapZ protein

3LK0
In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand Z80 3-(2-CHLORO-10H-PHENOTHIAZIN-10-YL)-N,N-DIMETHYLPROPAN-1-AMINE

3LK1
In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand JKE 2-SULFANYLBENZOIC ACID

3LLE
In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand SGE 13-METHYL-13,14-DIHYDRO[1,3]BENZODIOXOLO[5,6-C][1,3]DIOXOLO[4,5-I]PHENANTHRIDINE

3RLZ
The effects of CapZ peptide (TRTK12) on the protein dynamics of S100B and S100B D63N

Entity type Code Description
polypeptide(L) P02638 Protein S100-B

3RM1
The effects of CapZ peptide (TRTK12) on the protein dynamics of S100B and S100B D63N

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
polypeptide(L) Q5E997 F-actin-capping protein subunit alpha-2

4FQO
Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B.

Entity type Code Description
polypeptide(L) P02638 Protein S100-B
Ligand AZ3 4,4'-[HEPTANE-1,7-DIYLBIS(OXY)]DIBENZENECARBOXIMIDAMIDE