Structure of PDB 4cyq Chain A Binding Site BS02

Receptor Information
>4cyq 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 IDYAU
InChIInChI=1S/C29H29Cl2FN2O4/c30-22-6-1-18(2-7-22)11-24(36)14-29(38)34-15-21(17-35)25(16-34)20-5-10-26(31)27(13-20)33-28(37)12-19-3-8-23(32)9-4-19/h1-10,13,21,24-25,35-36H,11-12,14-17H2,(H,33,37)/t21-,24-,25-/m1/s1
InChIKeyLMARVLAZWJAMGJ-NQHRYMMQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1CN(C[CH]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[CH](O)Cc4ccc(Cl)cc4
ACDLabs 12.01O=C(N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C(CO)C3)CC(O)Cc4ccc(Cl)cc4
CACTVS 3.385OC[C@H]1CN(C[C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[C@H](O)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl
FormulaC29 H29 Cl2 F N2 O4
NameN-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
ChEMBL
DrugBank
ZINCZINC000263620710
PDB chain4cyq 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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PDB4cyq Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V81 D83 F88 R89 F90 N167 T203 Y217 Y326 I328 Y345 N376 L399 M420 L421
Binding residue
(residue number reindexed from 1)		V71 D73 F78 R79 F80 N157 T193 Y207 Y316 I318 Y335 N366 L389 M410 L411
Annotation score1
Binding affinityMOAD: Ki=59nM
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:4cyq, PDBe:4cyq, PDBj:4cyq
PDBsum4cyq
PubMed25238611
UniProtQ4Q5S8

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