Structure of PDB 2p6e Chain D Binding Site BS01

Receptor Information
>2p6e Chain D (length=443) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKAKKLENLLKLLQLNNDDTSKFKDHKFWRTQPVKDFDEKVVEEGPIDKP
KTPEDISDKPLPLLSSFEWCSIDVDNKKQLEDVFVLLNENYVEDRDAGFR
FNYTKEFFNWALKSPGWKKDWHIGVRVKETQKLVAFISAIPVTLGVRGKQ
VPSVEINFLCVHKQLRSKRLTPVLIKEITRRVNKCDIWHALYTAGIVLPA
PVSTCRYTHRPLNWKKLYEVDFTGLPDGHTEEDMIAENALPAKTKTAGLR
KLKKEDIDQVFELFKRYQSRFELIQIFTKEEFEHNFIGEESLPLDKQVIF
SYVVEQPDGKITDFFSFYSLPFTILNNTKYKDLGIGYLYYYATDADFQFK
DRFDPKATKALKTRLCELIYDACILAKNANMDVFNALTSQDNTLFLDDLK
FGPGDGFLNFYLFNYRAKPITGGLNPDNSNDIKRRSNVGVVML
Ligand information
Ligand IDMYA
InChIInChI=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
InChIKeyDUAFKXOFBZQTQE-QSGBVPJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=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 12.01O=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 3.385CCCCCCCCCCCCCC(=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 2.0.7CCCCCCCCCCCCCC(=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 3.385CCCCCCCCCCCCCC(=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
FormulaC35 H62 N7 O17 P3 S
NameTETRADECANOYL-COA;
MYRISTOYL-COA
ChEMBL
DrugBankDB02180
ZINCZINC000195445287
PDB chain2p6e Chain D Residue 604 [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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PDB2p6e Crystal structures of Saccharomyces cerevisiae N-myristoyltransferase with bound myristoyl-CoA and inhibitors reveal the functional roles of the N-terminal region.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S25 F27 H38 F40 W41 I168 N169 F170 L171 V173 R178 S179 R181 T183 T191 V194 H201 A202 Y204 L210 F425
Binding residue
(residue number reindexed from 1)		S21 F23 H26 F28 W29 I156 N157 F158 L159 V161 R166 S167 R169 T171 T179 V182 H189 A190 Y192 L198 F413
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N169 F170 L171 T205 L455
Catalytic site (residue number reindexed from 1) N157 F158 L159 T193 L443
Enzyme Commision number 2.3.1.97: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379 glycylpeptide N-tetradecanoyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006499 N-terminal protein myristoylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2p6e, PDBe:2p6e, PDBj:2p6e
PDBsum2p6e
PubMed17513302
UniProtP14743|NMT_YEAST Glycylpeptide N-tetradecanoyltransferase (Gene Name=NMT1)

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