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Receptor Information

>3kek Chain B (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDG
IADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTS
SSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDV
QGIQSLYG

Ligand ID

3EK

InChI

InChI=1S/C24H26FN5O3/c1-15-10-19(11-21(28-15)23(31)26-12-16-4-8-20(25)9-5-16)22-27-14-30(29-22)13-17-2-6-18(7-3-17)24(32)33/h4-5,8-11,14,17-18H,2-3,6-7,12-13H2,1H3,(H,26,31)(H,32,33)/t17-,18-

InChIKey

PBYUEXSDWHTFAM-IYARVYRRSA-N

SMILES

Software	SMILES
ACDLabs 11.02	Fc1ccc(cc1)CNC(=O)c4nc(cc(c2ncn(n2)CC3CCC(C(=O)O)CC3)c4)C
CACTVS 3.352	Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[CH]4CC[CH](CC4)C(O)=O)n3
CACTVS 3.352	Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[C@@H]4CC[C@H](CC4)C(O)=O)n3
OpenEye OEToolkits 1.7.0	Cc1cc(cc(n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(CC4)C(=O)O

Formula

C24 H26 F N5 O3

Name

trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid;
(1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyridin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid

ChEMBL

DrugBank

ZINC

PDB chain

3kek 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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Structure summary

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PDB	3kek Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Resolution	1.97 Å
Binding residue (original residue number in PDB)	K140 F217 L218 V219 H222 L239 F241 P242 I243 Y244 T245 Y246 T247 K249 F252 P255
Binding residue (residue number reindexed from 1)	K31 F108 L109 V110 H113 L130 F132 P133 I134 Y135 T136 Y137 T138 K140 F143 P146
Annotation score	1
Binding affinity	MOAD: Ki=4.4nM

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.-

	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

PDB	RCSB:3kek, PDBe:3kek, PDBj:3kek
PDBsum	3kek
PubMed	20005097
UniProt	P45452\|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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Structure of PDB 3kek Chain B Binding Site BS06