Structure of PDB 5k18 Chain D Binding Site BS02

Receptor Information
>5k18 Chain D (length=177) Species: 294748 (Candida albicans WO-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSIKPFQMEDLFELNPVNLDPLTENFNVSFYSQYLIEWPQLFYKSVETPN
GQASGYMMAKTEGQLSKKEWHTHITAVTVLDQYRRIGLASKLCLELENLT
QVKDTLFIDLFVKVTNTLGRILYEKLGYSVFRRVVGYYGREIKDRNKIDD
SVDAFDMRKLLPENGEKVYVLPNEIVF
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain5k18 Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k18 Molecular Basis of Substrate Specific Acetylation by N-Terminal Acetyltransferase NatB
Resolution2.73 Å
Binding residue
(original residue number in PDB)		V78 T79 R85 R86 I87 G88 L89 A90 S91 N117 L119 Y124 K126
Binding residue
(residue number reindexed from 1)		V77 T78 R84 R85 I86 G87 L88 A89 S90 N116 L118 Y123 K125
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004596 peptide alpha-N-acetyltransferase activity
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0017196 N-terminal peptidyl-methionine acetylation
Cellular Component
GO:0031416 NatB complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5k18, PDBe:5k18, PDBj:5k18
PDBsum5k18
PubMed28380339
UniProtC4YDZ9

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