Structure of PDB 2a8h Chain A Binding Site BS02

Receptor Information
>2a8h Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTA
WDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKM
LLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCP
KAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHD
PDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKA
QECFQERSN
Ligand information
Ligand ID4NH
InChIInChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyAANXPIMDONQTQF-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
CACTVS 3.341CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
OpenEye OEToolkits 1.5.0CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)OCC#CCN)C(=O)NO)C
CACTVS 3.341CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(OCC#CCN)cc2
ACDLabs 10.04O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CCN)cc2
FormulaC17 H23 N3 O5 S2
Name4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
ChEMBLCHEMBL202839
DrugBankDB07121
ZINCZINC000016051763
PDB chain2a8h Chain A Residue 158 [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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PDB2a8h Acetylenic TACE inhibitors. Part 3: Thiomorpholine sulfonamide hydroxamates.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T347 E398 L401 H405 E406 H409 H415 P437 A439 V440
Binding residue
(residue number reindexed from 1)		T131 E182 L185 H189 E190 H193 H199 P221 A223 V224
Annotation score1
Binding affinityMOAD: ic50=67nM
PDBbind-CN: -logKd/Ki=7.17,IC50=67nM
BindingDB: IC50=67nM
Enzymatic activity
Enzyme Commision number 3.4.24.86: ADAM 17 endopeptidase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2a8h, PDBe:2a8h, PDBj:2a8h
PDBsum2a8h
PubMed16426848
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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