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Structure of PDB 2fv5 Chain A Binding Site BS02

Receptor Information
>2fv5 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNT
AWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVK
MLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPRANSHGGVC
PKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEH
DPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESK
AQECFQERSNA
Ligand information
Ligand ID541
InChIInChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
InChIKeyYDMIPBHQKFOFQW-NSYGIPOTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](N1CC[C](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)C4(CCN(C4=O)C(C)C(=O)NO)C
CACTVS 3.341C[C@@H](N1CC[C@](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2n1)COc3ccc(cc3)[C@@]4(CCN(C4=O)[C@H](C)C(=O)NO)C
ACDLabs 10.04O=C(NO)C(N4C(=O)C(c3ccc(OCc1c2ccccc2nc(c1)C)cc3)(C)CC4)C
FormulaC25 H27 N3 O4
Name(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
ChEMBLCHEMBL148169
DrugBankDB07145
ZINCZINC000003820969
PDB chain2fv5 Chain A Residue 1 [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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PDB2fv5 IK682, a tight binding inhibitor of TACE.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T347 L348 G349 E398 L401 H405 E406 H409 H415 Y433 P437 V440 S441 N447
Binding residue
(residue number reindexed from 1)		T132 L133 G134 E183 L186 H190 E191 H194 H200 Y218 P222 V225 S226 N232
Annotation score1
Binding affinityMOAD: Ki~0.033nM
PDBbind-CN: -logKd/Ki=11.70,Kd<2pM
BindingDB: IC50=1nM
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:2fv5, PDBe:2fv5, PDBj:2fv5
PDBsum2fv5
PubMed16762314
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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