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Receptor Information

>1ztq Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

YNVFLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRL
HDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDET
WTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPD
DDVQGIQSLYGP

Ligand ID

033

InChI

InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1

InChIKey

HJFONKSERLWIGE-DEOSSOPVSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3
CACTVS 3.341	CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
ACDLabs 10.04	O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C

Formula

C26 H24 N2 O6 S

Name

N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE;
WAY033

PDB chain

1ztq Chain A Residue 601 [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	1ztq Identification of potent and selective MMP-13 inhibitors
Resolution	2.0 Å
Binding residue (original residue number in PDB)	L159 L160 A161 H197 E198 H201 H207 G212 L214 F216 P217 I218 Y219 T220 F227 P230
Binding residue (residue number reindexed from 1)	L78 L79 A80 H116 E117 H120 H126 G131 L133 F135 P136 I137 Y138 T139 F146 P149
Annotation score	1
Binding affinity	MOAD: ic50=1.3nM PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM BindingDB: IC50=1.3nM

Catalytic site (original residue number in PDB)	H197 E198 H201 H207
Catalytic site (residue number reindexed from 1)	H116 E117 H120 H126
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:1ztq, PDBe:1ztq, PDBj:1ztq
PDBsum	1ztq
PubMed	16005220
UniProt	P45452\|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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Structure of PDB 1ztq Chain A Binding Site BS06