Structure of PDB 2jsd Chain A Binding Site BS05

Receptor Information
>2jsd Chain A (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEPKWKKNTLTYRISKYTPSMSSVEVDKAVEMALQAWSSAVPLSFVRINS
GEADIMISFENGDHGDSYPFDGPRGTLAHAFAPGEGLGGDTHFDNAEKWT
MGTNGFNLFTVAAHEFGHALGLAHSTDPSALMYPTYKYKNPYGFHLPKDD
VKGIQALYGP
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 chain2jsd Chain A Residue 277 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jsd Catalytic domain of MMP20 (Enamelysin) - the NMR structure of a new matrix metalloproteinase.
ResolutionN/A
Binding residue
(original residue number in PDB)		T188 L189 A190 H226 E227 H230 H236 P246 Y248
Binding residue
(residue number reindexed from 1)		T76 L77 A78 H114 E115 H118 H124 P134 Y136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,Kd=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) H226 E227 H230 H236
Catalytic site (residue number reindexed from 1) H114 E115 H118 H124
Enzyme Commision number 3.4.24.-
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:2jsd, PDBe:2jsd, PDBj:2jsd
PDBsum2jsd
PubMed17869250
UniProtO60882|MMP20_HUMAN Matrix metalloproteinase-20 (Gene Name=MMP20)

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