Structure of PDB 3kry Chain A Binding Site BS05

Receptor Information
>3kry Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYG
Ligand information
Ligand ID3KR
InChIInChI=1S/C22H23F3N2O7S/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-6-17(7-9-19)33-16-2-4-18(5-3-16)34-22(23,24)25/h2-9H,10-15H2,1H3
InChIKeyJMZMOQBVAXNXIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COCCN1CCC(CC1)(C(=O)N=O)S(=O)(=O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F
CACTVS 3.352COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2
FormulaC22 H23 F3 N2 O7 S
Name1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000058655562
PDB chain3kry Chain A Residue 1800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kry Orally-active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L184 L185 A186 H222 E223 H226 H232 L239 F241 P242 I243 Y244 T245
Binding residue
(residue number reindexed from 1)		L81 L82 A83 H119 E120 H123 H129 L136 F138 P139 I140 Y141 T142
Annotation score1
Binding affinityMOAD: ic50=0.1nM
PDBbind-CN: -logKd/Ki=10.00,IC50=0.1nM
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:3kry, PDBe:3kry, PDBj:3kry
PDBsum3kry
PubMed20726512
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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