Structure of PDB 4jp4 Chain A Binding Site BS05

Receptor Information
>4jp4 Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYHFMLPDD
DVQGIQSLYGPGDED
Ligand information
Ligand IDAZ4
InChIInChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1
InChIKeyBEMGDWJRAZUSRP-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
CACTVS 3.385ON(C=O)[C@@H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
OpenEye OEToolkits 1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F
ACDLabs 12.01O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3
FormulaC19 H23 F4 N7 O5 S
NameN-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
ChEMBL
DrugBank
ZINCZINC000098208685
PDB chain4jp4 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jp4 Hydantoin based inhibitors of MMP13--discovery of AZD6605.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		L184 L185 A186 H222 E223 H226 H232 L239 F241 P242 I243 Y244
Binding residue
(residue number reindexed from 1)		L81 L82 A83 H119 E120 H123 H129 L136 F138 P139 I140 Y141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jp4, PDBe:4jp4, PDBj:4jp4
PDBsum4jp4
PubMed23810497
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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