BioLiP

Receptor Information

>4caw Chain A (length=390) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GGPIKIIDPEKVSKEPDALLEGFEWATLDLTNETELQELWDLLTYHYVED
DNAMFRFRYSQSFLHWALMSPGWKKEWHVGVRATKSRKLVASICGVPTEI
NVRNQKLKVVEINFLCIHKKLRSKRLTPVLIKEITRRCYLNGIYQAIYTA
GVVLPTPVSSCRYYHRPLDWLKLYEVGFSPLPAGSTKARQITKNHLPSTT
STPGLRPMEPKDIDTVHDLLQRYLSRFALNQAFTREEVDHWLVHKPETVK
EQVVWAYVVEDPETHKITDFFSFYNLESTVIQNPKHDNVRAAYLYYYATE
TAFTMKALKERLLMLMNDALILAKKAHFDVFNALTLHDNPLFLEQLKFGA
GDGQLHFYLYNYRTAPVPGGVNEKNLPDEKRMGGVGIVML

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

4caw Chain A Residue 1494 [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	4caw N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	Y147 V148 I212 L215 I217 R222 S223 R225 T227 I231 T235 C238 Y244 A246 Y248 T249 V252 L254 Y462
Binding residue (residue number reindexed from 1)	Y47 V48 I112 L115 I117 R122 S123 R125 T127 I131 T135 C138 Y144 A146 Y148 T149 V152 L154 Y360
Annotation score	3

Catalytic site (original residue number in PDB)	N213 F214 L215 T249 L492
Catalytic site (residue number reindexed from 1)	N113 F114 L115 T149 L390
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:4caw, PDBe:4caw, PDBj:4caw
PDBsum	4caw
PubMed	25706802
UniProt	Q9UVX3\|NMT_ASPFU Glycylpeptide N-tetradecanoyltransferase (Gene Name=nmt1)

[Back to BioLiP]

Structure of PDB 4caw Chain A Binding Site BS02