Structure of PDB 2tcl Chain A Binding Site BS05

Receptor Information
>2tcl Chain A (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEGNPRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTK
VSEGQADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDE
RWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQD
DIDGIQAIYGRSQ
Ligand information
Ligand IDRO4
InChIInChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
InChIKeyXKRONJXEXGFBRZ-ZNMIVQPWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)CC(=O)NO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
ACDLabs 10.04O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)OCC)C)CC(C)C)CC(C)C
CACTVS 3.341CCOC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)CC(=O)NO
FormulaC19 H35 N3 O6
Name[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER
ChEMBLCHEMBL92608
DrugBankDB08482
ZINCZINC000003801503
PDB chain2tcl Chain A Residue 175 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2tcl Structure of the catalytic domain of human fibroblast collagenase complexed with an inhibitor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G79 L81 A82 H118 E119 H122 H128 P138 S139 Y140
Binding residue
(residue number reindexed from 1)		G78 L80 A81 H117 E118 H121 H127 P137 S138 Y139
Annotation score1
Binding affinityMOAD: ic50=9nM
BindingDB: IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) H118 E119 H122 H128
Catalytic site (residue number reindexed from 1) H117 E118 H121 H127
Enzyme Commision number 3.4.24.7: interstitial collagenase.
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
View graph for
Cellular Component
External links
PDB RCSB:2tcl, PDBe:2tcl, PDBj:2tcl
PDBsum2tcl
PubMed7656013
UniProtP03956|MMP1_HUMAN Interstitial collagenase (Gene Name=MMP1)

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