Structure of PDB 3lgp Chain A Binding Site BS02

Receptor Information
>3lgp Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAW
DNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKML
LEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGHGGVCPKAYYSPV
GKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAEC
APNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQER
S
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 A Residue 485 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 V440 S441 N447
Binding residue
(residue number reindexed from 1)		T130 G132 L133 E175 L178 H182 E183 H186 H192 V211 Y213 P214 I215 A216 V217 S218 N224
Annotation score1
Binding affinityMOAD: Ki=2nM
PDBbind-CN: -logKd/Ki=8.70,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

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Molecular Function
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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)

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