Structure of PDB 4cav Chain A Binding Site BS02

Receptor Information
>4cav Chain A (length=392) 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
TAFTNNMKALKERLLMLMNDALILAKKAHFDVFNALTLHDNPLFLEQLKF
GAGDGQLHFYLYNYRTAPVPGGVNEKNLPDEKRMGGVGIVML
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 chain4cav Chain A Residue 1495 [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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PDB4cav N-Myristoyltransferase is a Cell Wall Target in Aspergillus Fumigatus.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y147 V148 I212 N213 L215 C216 I217 R222 S223 R225 T227 I231 T235 C238 Y244 A246 Y248 T249 V252 Y462
Binding residue
(residue number reindexed from 1)		Y47 V48 I112 N113 L115 C116 I117 R122 S123 R125 T127 I131 T135 C138 Y144 A146 Y148 T149 V152 Y362
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N213 F214 L215 T249 L492
Catalytic site (residue number reindexed from 1) N113 F114 L115 T149 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:4cav, PDBe:4cav, PDBj:4cav
PDBsum4cav
PubMed25706802
UniProtQ9UVX3|NMT_ASPFU Glycylpeptide N-tetradecanoyltransferase (Gene Name=nmt1)

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