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Structure of PDB 2ddf Chain B Binding Site BS02

Receptor Information
>2ddf Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDN
AGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLE
QFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPRANSHGGVCPKAY
YSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDG
LAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQEC
FQER
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 chain2ddf Chain B 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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PDB2ddf Stabilization of the autoproteolysis of TNF-alpha converting enzyme (TACE) results in a novel crystal form suitable for structure-based drug design studies.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G346 T347 G349 H405 E406 H409 H415 P437 I438 A439
Binding residue
(residue number reindexed from 1)		G127 T128 G130 H186 E187 H190 H196 P218 I219 A220
Annotation score1
Binding affinityMOAD: ic50=41nM
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:2ddf, PDBe:2ddf, PDBj:2ddf
PDBsum2ddf
PubMed16459338
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

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