Structure of PDB 1fm1 Chain A Binding Site BS04

Receptor Information
>1fm1 Chain A (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 information
Ligand IDWAY
InChIInChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
InChIKeyAINJYWXKBKRQSX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO
ACDLabs 10.04O=C(NO)c3cccc(c3N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
FormulaC21 H21 N3 O5 S
NameN-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE;
WAY-151693
ChEMBLCHEMBL70176
DrugBankDB02071
ZINCZINC000000602968
PDB chain1fm1 Chain A Residue 169 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fm1 High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor.
ResolutionN/A
Binding residue
(original residue number in PDB)		G80 L81 L82 H119 H123 H129 P139 Y141
Binding residue
(residue number reindexed from 1)		G74 L75 L76 H113 H117 H123 P133 Y135
Annotation score1
Binding affinityBindingDB: IC50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) H119 E120 H123 H129
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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Biological Process
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Cellular Component
External links
PDB RCSB:1fm1, PDBe:1fm1, PDBj:1fm1
PDBsum1fm1
PubMed10986126
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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