Structure of PDB 2pjt Chain B Binding Site BS04

Receptor Information
>2pjt 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]
YNVFPTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFT
RLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDD
ETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFML
PDDDVQGIQSLYGP
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain2pjt 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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PDB2pjt Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D137 N169 Y170 G171 D173
Binding residue
(residue number reindexed from 1)		D58 N90 Y91 G92 D94
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H118 E119 H122 H128
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:2pjt, PDBe:2pjt, PDBj:2pjt
PDBsum2pjt
PubMed17606376
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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