Structure of PDB 3wv1 Chain B Binding Site BS05

Receptor Information
>3wv1 Chain B (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTR
LHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDE
TWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLP
DDDVQGIQSLYGPG
Ligand information
Ligand IDNA
InChIInChI=1S/Na/q+1
InChIKeyFKNQFGJONOIPTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Na+]
FormulaNa
NameSODIUM ION
ChEMBL
DrugBankDB14516
ZINC
PDB chain3wv1 Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wv1 Discovery of novel, highly potent, and selective quinazoline-2-carboxamide-based matrix metalloproteinase (MMP)-13 inhibitors without a zinc binding group using a structure-based design approach
Resolution1.98 Å
Binding residue
(original residue number in PDB)		D128 D203 E205 T206
Binding residue
(residue number reindexed from 1)		D23 D98 E100 T101
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H117 E118 H121 H127
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:3wv1, PDBe:3wv1, PDBj:3wv1
PDBsum3wv1
PubMed25264600
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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