Structure of PDB 3kej Chain B Binding Site BS06

Receptor Information
>3kej Chain B (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDG
IADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTS
SSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDV
QGIQSLY
Ligand information
Ligand ID3EJ
InChIInChI=1S/C22H17FN6O3/c23-18-3-1-2-15(10-18)12-25-21(30)19-11-17(8-9-24-19)20-26-28-29(27-20)13-14-4-6-16(7-5-14)22(31)32/h1-11H,12-13H2,(H,25,30)(H,31,32)
InChIKeyVMAHZFWSXKJIIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Fc1cccc(c1)CNC(=O)c4nccc(c2nn(nn2)Cc3ccc(C(=O)O)cc3)c4
CACTVS 3.352OC(=O)c1ccc(Cn2nnc(n2)c3ccnc(c3)C(=O)NCc4cccc(F)c4)cc1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)CNC(=O)c2cc(ccn2)c3nnn(n3)Cc4ccc(cc4)C(=O)O
FormulaC22 H17 F N6 O3
Name4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid
ChEMBLCHEMBL593034
DrugBank
ZINCZINC000045348763
PDB chain3kej Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kej Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K140 N215 F217 L218 H222 A238 L239 F241 I243 Y244 T245 T247 K249 F252
Binding residue
(residue number reindexed from 1)		K31 N106 F108 L109 H113 A129 L130 F132 I134 Y135 T136 T138 K140 F143
Annotation score1
Binding affinityMOAD: Ki=75.9nM
BindingDB: Ki=76nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
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:3kej, PDBe:3kej, PDBj:3kej
PDBsum3kej
PubMed20005097
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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