Structure of PDB 1iyl Chain A Binding Site BS01

Receptor Information
>1iyl Chain A (length=384) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPEDVPNDPLPLISDFEWSTLDIDDNLQLDELYKLLYDNYVEDIDATFRF
KYSHEFFQWALKPPGWRKDWHVGVRVKSTGKLVAFIAATPVTFKLNKSNK
VIDSVEINFLCIHKKLRNKRLAPVLIKEITRRVNKQNIWQALYTGGSILP
TPLTTCRYQHRPINWSKLHDVGFSHLPPNQTKSSMVASYTLPNNPKLKGL
RPMTGKDVSTVLSLLYKYQERFDIVQLFTEEEFKHWMLGHDENSDSNVVK
SYVVEDENGIITDYFSYYLLPFTVLDNAQHDELGIAYLFYYASDSFEKPN
YKKRLNELITDALITSKKFGVDVFNCLTCQDNTYFLKDCKFGSGDGFLNY
YLFNYRTFPMDGGIDKKTKEVVEDQTSGIGVVLL
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 A 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 D110 Y119 F176 Y225 H227 F240 F339 N392 C393 L451
Binding residue
(residue number reindexed from 1)		Y40 D43 Y52 F109 Y158 H160 F173 F272 N325 C326 L384
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N175 F176 L177 T211 L451
Catalytic site (residue number reindexed from 1) N108 F109 L110 T144 L384
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
View graph for
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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