Structure of PDB 3lgp Chain B Binding Site BS02

Receptor Information
>3lgp 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 ID50X
InChIInChI=1S/C28H26ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,10-11,13,21,23-24,37-38H,4,9,12,14-15H2,(H,33,39)/t21-,23-,24-/m1/s1
InChIKeyJSNHRUZOJTYCCL-GMKZXUHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[CH]([CH](O)C(=O)N1CCC[CH]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3
CACTVS 3.352O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)C(C(C(=O)N4CCCC4c5cccc(c5)Cl)O)O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)[C@@H]([C@H](C(=O)N4CCC[C@@H]4c5cccc(c5)Cl)O)O)C(F)(F)F
FormulaC28 H26 Cl F3 N4 O4 S
Name(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide
ChEMBLCHEMBL1230339
DrugBank
ZINCZINC000058639042
PDB chain3lgp Chain B Residue 485 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3lgp Structure and activity relationships of tartrate-based TACE inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T347 G349 L350 E398 L401 H405 E406 H409 H415 V434 Y436 P437 I438 A439 S441 G442 N447
Binding residue
(residue number reindexed from 1)		T128 G130 L131 E179 L182 H186 E187 H190 H196 V215 Y217 P218 I219 A220 S222 G223 N228
Annotation score1
Binding affinityMOAD: Ki=2nM
BindingDB: Ki=2nM
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:3lgp, PDBe:3lgp, PDBj:3lgp
PDBsum3lgp
PubMed20638281
UniProtP78536|ADA17_HUMAN Disintegrin and metalloproteinase domain-containing protein 17 (Gene Name=ADAM17)

[Back to BioLiP]