Structure of PDB 1iyk Chain B Binding Site BS02

Receptor Information
>1iyk Chain B (length=392) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGPIDKLKTPEDVPNDPLPLISDFEWSTLDIDDNLQLDELYKLLYDNYVE
DIDATFRFKYSHEFFQWALKPPGWRKDWHVGVRVKSTGKLVAFIAATPVT
FKLNKSNKVIDSVEINFLCIHKKLRNKRLAPVLIKEITRRVNKQNIWQAL
YTGGSILPTPLTTCRYQHRPINWSKLHDVGFSHLPPNQTKSSMVASYTLP
NNPKLKGLRPMTGKDVSTVLSLLYKYQERFDIVQLFTEEEFKHWMLGHDE
NSDSNVVKSYVVEDENGIITDYFSYYLLPFTVLDNAQHDELGIAYLFYYA
SDSFEKPNYKKRLNELITDALITSKKFGVDVFNCLTCQDNTYFLKDCKFG
SGDGFLNYYLFNYRTFPMDGGIDKKTKEVVEDQTSGIGVVLL
Ligand information
Ligand IDMIM
InChIInChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1
InChIKeyWHLPIOSHBKQGHA-KYJUHHDHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3
CACTVS 3.341Cc1nccn1CCCCc2ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3)cc2
ACDLabs 10.04O=C(NCCC1CCCCC1)C(NC(=O)C(NC(=O)Cc2ccc(cc2)CCCCn3ccnc3C)CO)CCCCN
OpenEye OEToolkits 1.5.0Cc1nccn1CCCCc2ccc(cc2)CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC3CCCCC3
CACTVS 3.341Cc1nccn1CCCCc2ccc(CC(=O)N[CH](CO)C(=O)N[CH](CCCCN)C(=O)NCCC3CCCCC3)cc2
FormulaC33 H52 N6 O4
Name[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE
ChEMBLCHEMBL6269
DrugBankDB02477
ZINCZINC000014880363
PDB chain1iyk Chain B Residue 1502 [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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PDB1iyk Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V108 D110 F115 F117 T211 Y225 H227 P229 F240 F339 G409 G411 D412 G413 L451
Binding residue
(residue number reindexed from 1)		V49 D51 F56 F58 T152 Y166 H168 P170 F181 F280 G350 G352 D353 G354 L392
Annotation score1
Binding affinityMOAD: Ki=0.25uM
BindingDB: Ki=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) N175 F176 L177 T211 L451
Catalytic site (residue number reindexed from 1) N116 F117 L118 T152 L392
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1iyk, PDBe:1iyk, PDBj:1iyk
PDBsum1iyk
PubMed12401496
UniProtP30418|NMT_CANAL Glycylpeptide N-tetradecanoyltransferase (Gene Name=NMT1)

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