Structure of PDB 5ue4 Chain B Binding Site BS05

Receptor Information
>5ue4 Chain B (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRQLAEEYLYRYGYTRVAESLGPALLLLQKQLSLPETGELDSATLKAMRT
PRCGVPDLGRFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWS
AVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQ
GDAHFDDDELWSLGKGQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYR
FTEGPPLHKDDVNGIRHLYG
Ligand information
Ligand ID5XQ
InChIInChI=1S/C16H16N4O2S2/c1-9-14(24-16(17-9)18-10(2)21)12-8-23-15(20-12)19-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,19,20)(H,17,18,21)
InChIKeyZADCDCMLLGDCRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC
FormulaC16 H16 N4 O2 S2
Name~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
ChEMBLCHEMBL4517346
DrugBank
ZINCZINC000000853327
PDB chain5ue4 Chain B Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ue4 Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V101 P102 R106 F110 L114 Y179 H190 A191 F192 P193 H230 G233 L234
Binding residue
(residue number reindexed from 1)		V55 P56 R60 F61 L65 Y130 H141 A142 F143 P144 H181 G184 L185
Annotation score1
Binding affinityMOAD: Kd=3.3uM
PDBbind-CN: -logKd/Ki=6.36,IC50=440nM
Enzymatic activity
Catalytic site (original residue number in PDB) H226 E227 H230 H236
Catalytic site (residue number reindexed from 1) H177 E178 H181 H187
Enzyme Commision number 3.4.24.35: gelatinase B.
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:5ue4, PDBe:5ue4, PDBj:5ue4
PDBsum5ue4
PubMed28860188
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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