Structure of PDB 4ja1 Chain B Binding Site BS06

Receptor Information
>4ja1 Chain B (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEG
EADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTK
DTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDD
INGIQSLYGPPPDSPET
Ligand information
Ligand IDNGH
InChIInChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
InChIKeyJIRXORZYIXSWOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O)NO
ACDLabs 10.04O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC
FormulaC13 H20 N2 O5 S
NameN-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID
ChEMBLCHEMBL311932
DrugBankDB08271
ZINCZINC000003818629
PDB chain4ja1 Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ja1 Structure of matrix metalloproteinase-3 with a platinum-based inhibitor.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		V163 L164 A165 H201 E202 H205 H211
Binding residue
(residue number reindexed from 1)		V75 L76 A77 H113 E114 H117 H123
Annotation score1
Binding affinityBindingDB: Ki=132nM,IC50=6500nM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 E202 H205 H211
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
Enzyme Commision number 3.4.24.17: stromelysin 1.
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:4ja1, PDBe:4ja1, PDBj:4ja1
PDBsum4ja1
PubMed23660647
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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