Structure of PDB 4qkz Chain A Binding Site BS05

Receptor Information
>4qkz 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 IDQZK
InChIInChI=1S/C13H15NO8P2S/c15-23(16,17)13(24(18,19)20)14-25(21,22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
InChIKeySZOCMHFDKYEXMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O
ACDLabs 12.01O=S(=O)(NC(P(=O)(O)O)P(=O)(O)O)c2ccc(c1ccccc1)cc2
FormulaC13 H15 N O8 P2 S
Name{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
ChEMBLCHEMBL3291009
DrugBank
ZINCZINC000169351260
PDB chain4qkz Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qkz Bone-Seeking Matrix Metalloproteinase Inhibitors for the Treatment of Skeletal Malignancy.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		I159 L160 A161 H197 E198 H201 H207 L214 Y216 P217 N218 Y219
Binding residue
(residue number reindexed from 1)		I80 L81 A82 H118 E119 H122 H128 L135 Y137 P138 N139 Y140
Annotation score1
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:4qkz, PDBe:4qkz, PDBj:4qkz
PDBsum4qkz
PubMed32492898
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

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