BioLiP

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 ID

MYA

InChI

InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1

InChIKey

DUAFKXOFBZQTQE-QSGBVPJFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 12.01	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23

Formula

C35 H62 N7 O17 P3 S

Name

TETRADECANOYL-COA;
MYRISTOYL-COA

PDB chain

1iyk Chain B Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1iyk Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
Resolution	2.3 Å
Binding residue (original residue number in PDB)	Y107 V108 I174 L177 I179 R184 N185 R187 A189 P190 I193 T197 A208 Y210 I215 L216
Binding residue (residue number reindexed from 1)	Y48 V49 I115 L118 I120 R125 N126 R128 A130 P131 I134 T138 A149 Y151 I156 L157
Annotation score	3

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.

	Molecular Function
GO:0004379	glycylpeptide N-tetradecanoyltransferase activity

	Biological Process
GO:0006499	N-terminal protein myristoylation

PDB	RCSB:1iyk, PDBe:1iyk, PDBj:1iyk
PDBsum	1iyk
PubMed	12401496
UniProt	P30418\|NMT_CANAL Glycylpeptide N-tetradecanoyltransferase (Gene Name=NMT1)

[Back to BioLiP]

Structure of PDB 1iyk Chain B Binding Site BS01