Structure of PDB 1iyl Chain B Binding Site BS01

Receptor Information
>1iyl Chain B (length=380) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPNDPLPLISDFEWSTLDIDDNLQLDELYKLLYDNYVEDIDATFRFKYSH
EFFQWALKPPGWRKDWHVGVRVKSTGKLVAFIAATPVTFKLNKSNKVIDS
VEINFLCIHKKLRNKRLAPVLIKEITRRVNKQNIWQALYTGGSILPTPLT
TCRYQHRPINWSKLHDVGFSHLPPNQTKSSMVASYTLPNNPKLKGLRPMT
GKDVSTVLSLLYKYQERFDIVQLFTEEEFKHWMLGHDENSDSNVVKSYVV
EDENGIITDYFSYYLLPFTVLDNAQHDELGIAYLFYYASDSFEKPNYKKR
LNELITDALITSKKFGVDVFNCLTCQDNTYFLKDCKFGSGDGFLNYYLFN
YRTFPMDGGIDKKTKEVVEDQTSGIGVVLL
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 B 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 F117 Y119 N175 F176 Y225 H227 F240 F339 I352 Y354 N392 L451
Binding residue
(residue number reindexed from 1)		Y36 F46 Y48 N104 F105 Y154 H156 F169 F268 I281 Y283 N321 L380
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) N104 F105 L106 T140 L380
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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