Structure of PDB 4cgn Chain A Binding Site BS02

Receptor Information
>4cgn Chain A (length=411) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWT
PNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDW
HVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEP
RHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPT
PYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPK
NSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFT
YVVENDKKVTDFFSFYRIPSTVIGNSNYNLLNAAYVHYYAATSIPLHQLI
LDLLIVAHSRGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPK
IKPSQVALVML
Ligand information
Ligand ID7AH
InChIInChI=1S/C21H22FN3O/c22-16-3-1-14(2-4-16)11-21(26)25-17-5-6-20-18(12-17)19(13-24-20)15-7-9-23-10-8-15/h1-6,12-13,15,23-24H,7-11H2,(H,25,26)
InChIKeyUQJDOYKPKPJIFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)CC(=O)Nc2ccc3ncc(c3c2)C4CCNCC4
CACTVS 3.385Fc1ccc(CC(=O)Nc2ccc3[nH]cc(C4CCNCC4)c3c2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(=O)Nc2ccc3c(c2)c(c[nH]3)C4CCNCC4)F
FormulaC21 H22 F N3 O
Name2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)ethanamide
ChEMBLCHEMBL3344386
DrugBank
ZINCZINC000098208568
PDB chain4cgn Chain A Residue 1000 [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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PDB4cgn Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors
Resolution1.69 Å
Binding residue
(original residue number in PDB)		E82 D83 F88 R89 F90 Y92 Y217 S330 Y345 N376 V378 M420 L421
Binding residue
(residue number reindexed from 1)		E72 D73 F78 R79 F80 Y82 Y207 S320 Y335 N366 V368 M410 L411
Annotation score1
Binding affinityMOAD: ic50=0.55uM
BindingDB: Ki=2600nM
Enzymatic activity
Catalytic site (original residue number in PDB) N167 F168 L169 T203 L421
Catalytic site (residue number reindexed from 1) N157 F158 L159 T193 L411
Enzyme Commision number 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006499 N-terminal protein myristoylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4cgn, PDBe:4cgn, PDBj:4cgn
PDBsum4cgn
PubMed25075346
UniProtQ4Q5S8

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