Structure of PDB 2jnp Chain A Binding Site BS05

Receptor Information
>2jnp Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYE
GEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWT
KDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQD
DINGIQSLYGP
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 chain2jnp Chain A Residue 253 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jnp Matrix metalloproteinase-inhibitor interaction: the solution structure of the catalytic domain of human matrix metalloproteinase-3 with different inhibitors
ResolutionN/A
Binding residue
(original residue number in PDB)		L164 A165 H166 H201 E202 H205 H211
Binding residue
(residue number reindexed from 1)		L77 A78 H79 H114 E115 H118 H124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,Ki=130nM
BindingDB: Ki=132nM,IC50=6500nM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 E202 H205 H211
Catalytic site (residue number reindexed from 1) H114 E115 H118 H124
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:2jnp, PDBe:2jnp, PDBj:2jnp
PDBsum2jnp
PubMed17710450
UniProtP08254|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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