Structure of PDB 1hov Chain A Binding Site BS05

Receptor Information
>1hov 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]
MYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLR
FSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFD
DDELWTNTSANYSLFLVAAHEFGHAMGLEHSQDPGALMAPIYTYTKNFRL
SQDDIKGIQELYG
Ligand information
Ligand IDI52
InChIInChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
InChIKeyYJNCFXPJICILOK-HHHXNRCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO
CACTVS 3.341CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[CH](C(C)C)C(=O)NO
ACDLabs 10.04O=C(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C
OpenEye OEToolkits 1.5.0CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O)NO
FormulaC29 H42 N4 O6 S
NameN-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE;
SC-74020
ChEMBLCHEMBL1233506
DrugBankDB01630
ZINCZINC000053683177
PDB chain1hov Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hov Solution structure and backbone dynamics of the catalytic domain of matrix metalloproteinase-2 complexed with a hydroxamic acid inhibitor
ResolutionN/A
Binding residue
(original residue number in PDB)		L83 A84 H120 E121 H124 H130 L137 I141 Y142 T143 T145 F148 R149
Binding residue
(residue number reindexed from 1)		L83 A84 H120 E121 H124 H130 L137 I141 Y142 T143 T145 F148 R149
Annotation score1
Binding affinityBindingDB: IC50=<0.100000nM
Enzymatic activity
Enzyme Commision number 3.4.24.24: gelatinase A.
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:1hov, PDBe:1hov, PDBj:1hov
PDBsum1hov
PubMed12147339
UniProtP08253|MMP2_HUMAN 72 kDa type IV collagenase (Gene Name=MMP2)

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