Structure of PDB 5cuh Chain A Binding Site BS06

Receptor Information
>5cuh Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLT
FTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFD
DDELWSLGKGVGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPP
LHKDDVNGIRHLYG
Ligand information
Ligand IDLTQ
InChIInChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyUGVOWFLXYXPRQV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSCC3C(=O)NO)C#N
ACDLabs 12.01O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O
CACTVS 3.385Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N
CACTVS 3.385Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[CH]3C(=O)NO)C#N
OpenEye OEToolkits 1.9.2Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N
FormulaC16 H21 N5 O4 S2
Name(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide
ChEMBLCHEMBL3770935
DrugBank
ZINCZINC000263621088
PDB chain5cuh Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5cuh Discovery of a new selective inhibitor of A Disintegrin And Metalloprotease 10 (ADAM-10) able to reduce the shedding of NKG2D ligands in Hodgkin's lymphoma cell models.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		L187 L188 L222 H226 E227 H230 H236 L243 M247 Y248
Binding residue
(residue number reindexed from 1)		L82 L83 L117 H121 E122 H125 H131 L138 M142 Y143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.62,IC50=24uM
BindingDB: IC50=24000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H226 E227 H230 H236
Catalytic site (residue number reindexed from 1) H121 E122 H125 H131
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:5cuh, PDBe:5cuh, PDBj:5cuh
PDBsum5cuh
PubMed26871660
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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