Structure of PDB 3tvc Chain A Binding Site BS06

Receptor Information
>3tvc Chain A (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGDED
Ligand information
Ligand IDE3P
InChIInChI=1S/C26H26N2O4/c27-26(32)23(15-17-25(30)31)28-24(29)16-8-18-6-9-20(10-7-18)22-13-11-21(12-14-22)19-4-2-1-3-5-19/h1-7,9-14,23H,8,15-17H2,(H2,27,32)(H,28,29)(H,30,31)/t23-/m0/s1
InChIKeyKNOYHJOPRUTPSQ-QHCPKHFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc(c2ccccc2)cc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)N
CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
FormulaC26 H26 N2 O4
NameN~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
ChEMBL
DrugBank
ZINCZINC000089469598
PDB chain3tvc 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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PDB3tvc Simple pseudo-dipeptides with a P2' glutamate: a novel inhibitor family of matrix metalloproteases and other metzincins.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		L184 L185 A186 L218 V219 H222 E223 H226 H232 L239 F241 I243 Y244 T245 T247 F252
Binding residue
(residue number reindexed from 1)		L81 L82 A83 L115 V116 H119 E120 H123 H129 L136 F138 I140 Y141 T142 T144 F149
Annotation score1
Binding affinityMOAD: Ki=18nM
PDBbind-CN: -logKd/Ki=7.74,Ki=18nM
BindingDB: Ki=18nM
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:3tvc, PDBe:3tvc, PDBj:3tvc
PDBsum3tvc
PubMed22689580
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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