Structure of PDB 2oi0 Chain A Binding Site BS02

Receptor Information
>2oi0 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNT
AWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVK
MLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVC
PKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEH
DPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESK
AQECFQERSNKVIEGR
Ligand information
Ligand ID283
InChIInChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
InChIKeyBLIQFUCBRCDFAI-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[CH](S)C2
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)[N@]2CC[C@@H](C2)S
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H](S)C2
ACDLabs 10.04O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)C2
FormulaC14 H17 N O3 S2
Name(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL
ChEMBLCHEMBL243024
DrugBankDB06943
ZINCZINC000016052299
PDB chain2oi0 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oi0 Novel thiol-based TACE inhibitors: rational design, synthesis, and SAR of thiol-containing aryl sulfonamides
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T347 G349 L401 H405 E406 H409 A439
Binding residue
(residue number reindexed from 1)		T132 G134 L186 H190 E191 H194 A224
Annotation score1
Binding affinityMOAD: Ki=28nM
PDBbind-CN: -logKd/Ki=7.55,Ki=28nM
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:2oi0, PDBe:2oi0, PDBj:2oi0
PDBsum2oi0
PubMed17289381
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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