Structure of PDB 1bkc Chain I Binding Site BS02

Receptor Information
>1bkc Chain I (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNA
GFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQ
FSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYY
SPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL
AECAPNEEQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECF
QERS
Ligand information
Ligand IDINN
InChIInChI=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
InChIKeyLMIQCBIEAHJAMZ-GZBFAFLISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)NCCN)C)C(C)(C)C)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC(C)C(=O)NCCN)C(C)(C)C
CACTVS 3.370CC(C)C[CH](CC(=O)NO)C(=O)N[CH](C(=O)N[CH](C)C(=O)NCCN)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C
CACTVS 3.370CC(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
FormulaC19 H37 N5 O5
NameN-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide
ChEMBL
DrugBank
ZINCZINC000003870891
PDB chain1bkc Chain I Residue 2 [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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PDB1bkc Crystal structure of the catalytic domain of human tumor necrosis factor-alpha-converting enzyme.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G346 T347 G349 Y390 H405 E406 H409 H415 P437 I438 A439
Binding residue
(residue number reindexed from 1)		G126 T127 G129 Y170 H185 E186 H189 H195 P217 I218 A219
Annotation score1
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
View graph for
Biological Process
External links
PDB RCSB:1bkc, PDBe:1bkc, PDBj:1bkc
PDBsum1bkc
PubMed9520379
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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