Structure of PDB 1iyl Chain C Binding Site BS01

Receptor Information
>1iyl Chain C (length=381) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVPNDPLPLISDFEWSTLDIDDNLQLDELYKLLYDNYVEDIDATFRFKYS
HEFFQWALKPPGWRKDWHVGVRVKSTGKLVAFIAATPVTFKLNKSNKVID
SVEINFLCIHKKLRNKRLAPVLIKEITRRVNKQNIWQALYTGGSILPTPL
TTCRYQHRPINWSKLHDVGFSHLPPNQTKSSMVASYTLPNNPKLKGLRPM
TGKDVSTVLSLLYKYQERFDIVQLFTEEEFKHWMLGHDENSDSNVVKSYV
VEDENGIITDYFSYYLLPFTVLDNAQHDELGIAYLFYYASDSFEKPNYKK
RLNELITDALITSKKFGVDVFNCLTCQDNTYFLKDCKFGSGDGFLNYYLF
NYRTFPMDGGIDKKTKEVVEDQTSGIGVVLL
Ligand information
Ligand IDR64
InChIInChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3
InChIKeyVZBQJKIOAOUYJL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3c4C
OpenEye OEToolkits 1.5.0Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C
CACTVS 3.341Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C
FormulaC23 H24 N4 O3
Name(1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE
ChEMBLCHEMBL355497
DrugBankDB03062
ZINCZINC000003581083
PDB chain1iyl Chain C Residue 452 [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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PDB1iyl Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y107 I111 F117 Y119 F176 Y225 H227 F240 F339 N392 L394 L451
Binding residue
(residue number reindexed from 1)		Y37 I41 F47 Y49 F106 Y155 H157 F170 F269 N322 L324 L381
Annotation score1
Binding affinityBindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N175 F176 L177 T211 L451
Catalytic site (residue number reindexed from 1) N105 F106 L107 T141 L381
Enzyme Commision number 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
Biological Process
GO:0006499 N-terminal protein myristoylation

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Molecular Function
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Biological Process
External links
PDB RCSB:1iyl, PDBe:1iyl, PDBj:1iyl
PDBsum1iyl
PubMed12401496
UniProtP30418|NMT_CANAL Glycylpeptide N-tetradecanoyltransferase (Gene Name=NMT1)

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