Structure of PDB 1bkc Chain E Binding Site BS02
Receptor Information
>1bkc Chain E (length=256) Species:
9606
(Homo sapiens) [
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DPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWD
NAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLL
EQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKA
YYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPD
GKAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQE
CFQERS
Ligand information
Ligand ID
INN
InChI
InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13+,15+/m0/s1
InChIKey
LMIQCBIEAHJAMZ-GZBFAFLISA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)NCCN)C)C(C)(C)C)CC(C)C
OpenEye OEToolkits 1.7.0
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC(C)C(=O)NCCN)C(C)(C)C
CACTVS 3.370
CC(C)C[CH](CC(=O)NO)C(=O)N[CH](C(=O)N[CH](C)C(=O)NCCN)C(C)(C)C
OpenEye OEToolkits 1.7.0
CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C
CACTVS 3.370
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C
Formula
C19 H37 N5 O5
Name
N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide
ChEMBL
DrugBank
ZINC
ZINC000003870891
PDB chain
1bkc Chain E Residue 2 [
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Receptor-Ligand Complex Structure
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PDB
1bkc
Crystal structure of the catalytic domain of human tumor necrosis factor-alpha-converting enzyme.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
G346 T347 L348 G349 H405 E406 H415 P437 I438 A439
Binding residue
(residue number reindexed from 1)
G128 T129 L130 G131 H187 E188 H197 P219 I220 A221
Annotation score
1
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:1bkc
,
PDBe:1bkc
,
PDBj:1bkc
PDBsum
1bkc
PubMed
9520379
UniProt
P78536
|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)
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