Structure of PDB 3q2h Chain B Binding Site BS03

Receptor Information
>3q2h Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHRYVETMLVADQSMAEFHGSGLKHYLLTLFSVAARLYKHPSIRNSVSLV
VVKILVIHDEQKGPEVTSNAALTLRNFCNWQKQHNPPSDRDAEHYDTAIL
FTRQDLCGSQTCDTLGMADVGTVCDPSRSCSVIEDDGLQAAFTTAHELGH
VFNMPHDDAKQCASLNSHMMASMLNLDHSQPWSPCSAYMITSFLDNGHGE
CLMDKPQNPIQLPGDLPGTSYDANRQCQFTFGEDSKHCTCSTLWCTGTLV
CQTKHFPWADGTSCGEGKWCINGKCVNKLVPR
Ligand information
Ligand IDQHF
InChIInChI=1S/C23H34FN5O5S/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/m0/s1
InChIKeyUAGAABCJKYADIR-HJPURHCSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cnc(nc1)C(C)CC(N(O)C=O)(C)CS(=O)(=O)N3CCC(CCc2c(onc2C)C)CC3
CACTVS 3.370C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3
OpenEye OEToolkits 1.7.0Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)CC(C)(CC(C)c3ncc(cn3)F)N(C=O)O
OpenEye OEToolkits 1.7.0Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(cn3)F)N(C=O)O
CACTVS 3.370C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3
FormulaC23 H34 F N5 O5 S
NameN-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
ChEMBLCHEMBL1615187
DrugBank
ZINCZINC000064744200
PDB chain3q2h Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q2h The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis
Resolution2.33 Å
Binding residue
(original residue number in PDB)		T117 L118 G119 A121 F145 H149 E150 H153 H159 L182
Binding residue
(residue number reindexed from 1)		T114 L115 G116 A118 F142 H146 E147 H150 H156 L174
Annotation score1
Binding affinityMOAD: ic50=0.69nM
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3q2h, PDBe:3q2h, PDBj:3q2h
PDBsum3q2h
PubMed21300546
UniProtQ9UHI8|ATS1_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 1 (Gene Name=ADAMTS1)

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