Structure of PDB 3q2g Chain A Binding Site BS01

Receptor Information
>3q2g Chain A (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
VFNMPHDDAKQCASLNSHMMASMLSNLDHSQPWSPCSAYMITSFLDNGHG
ECLMDKPQNPIQLPGDLPGTSYDANRQCQFTFGEDSKHCPTCSTLWCTGL
VCQTKHFPWADGTSCGEGKWCINGKCVNKLVP
Ligand information
Ligand IDQGF
InChIInChI=1S/C23H29Cl2FN4O5S/c1-16(22-27-11-19(26)12-28-22)10-23(2,30(32)15-31)14-36(33,34)29-7-5-20(6-8-29)35-13-17-3-4-18(24)9-21(17)25/h3-4,9,11-12,15-16,20,32H,5-8,10,13-14H2,1-2H3/t16-,23-/m0/s1
InChIKeyYSYXAGMNRKARQB-HJPURHCSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F
OpenEye OEToolkits 1.7.0CC(CC(C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F
ACDLabs 12.01O=S(=O)(N2CCC(OCc1ccc(Cl)cc1Cl)CC2)CC(N(O)C=O)(C)CC(c3ncc(F)cn3)C
CACTVS 3.370C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3
CACTVS 3.370C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3
FormulaC23 H29 Cl2 F N4 O5 S
NameN-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
ChEMBLCHEMBL1615186
DrugBank
ZINCZINC000064744198
PDB chain3q2g Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q2g The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T117 L118 G119 F145 T146 H149 E150 H153 H159 L182 F274
Binding residue
(residue number reindexed from 1)		T114 L115 G116 F142 T143 H146 E147 H150 H156 L174 F257
Annotation score1
Binding affinityMOAD: ic50=3.5nM
PDBbind-CN: -logKd/Ki=8.46,IC50=3.5nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3q2g, PDBe:3q2g, PDBj:3q2g
PDBsum3q2g
PubMed21300546
UniProtQ9UHI8|ATS1_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 1 (Gene Name=ADAMTS1)

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