Structure of PDB 5h8x Chain A Binding Site BS05

Receptor Information
>5h8x 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]
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFT
RISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAE
ETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSL
PQDDIDGIQAIYG
Ligand information
Ligand ID5XT
InChIInChI=1S/C18H15NO4S/c20-17-11-8-15(12-18(17)21)19-24(22,23)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12,19-21H
InChIKeyOGGBNPCRZSBOOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3ccc(c(c3)O)O
CACTVS 3.385Oc1ccc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)cc1O
FormulaC18 H15 N O4 S
Name~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000584905289
PDB chain5h8x Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5h8x Catechol-based matrix metalloproteinase inhibitors with additional antioxidative activity.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		I159 L160 A161 H162 L193 V194 H197 E198 H201 L214 P217 N218 Y219 A220 R222
Binding residue
(residue number reindexed from 1)		I80 L81 A82 H83 L114 V115 H118 E119 H122 L135 P138 N139 Y140 A141 R143
Annotation score1
Binding affinityMOAD: ic50=3.1uM
PDBbind-CN: -logKd/Ki=5.51,IC50=3.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H118 E119 H122 H128
Enzyme Commision number 3.4.24.34: neutrophil 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
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Cellular Component
External links
PDB RCSB:5h8x, PDBe:5h8x, PDBj:5h8x
PDBsum5h8x
PubMed27556138
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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