Structure of PDB 4ua3 Chain B Binding Site BS01

Receptor Information
>4ua3 Chain B (length=193) Species: 284812 (Schizosaccharomyces pombe 972h-) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRMKTQEIKNVTLEDVDFLKNLGVWVEIYHHLEKGLLQQCFNLVKKNME
ALYRQSSFGWDDSEKLKEMEMEKLEYICIFEKTSKKLVGFLSFEDTVEAG
LTCLYIYEIQLDEHIRGRNVGKWLLKNASILAYRRNLKYIFLTVFSANLN
ALNFYHHFDFVPHESSPQEKKFRSGKVIHPDYYILYTKSRKDW
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 chain4ua3 Chain B Residue 301 [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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PDB4ua3 The Molecular Basis for Histone H4- and H2A-Specific Amino-Terminal Acetylation by NatD.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M60 E119 I120 Q121 L122 R127 G128 N130 G132 K133 N159 N161 N164 F165 H168 F169
Binding residue
(residue number reindexed from 1)		M49 E108 I109 Q110 L111 R116 G117 N119 G121 K122 N148 N150 N153 F154 H157 F158
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.257: N-terminal L-serine N(alpha)-acetyltransferase NatD.
Gene Ontology
Molecular Function
GO:0010485 histone H4 acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0043998 histone H2A acetyltransferase activity
GO:1990189 peptide-serine-alpha-N-acetyltransferase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0051604 protein maturation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032153 cell division site

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ua3, PDBe:4ua3, PDBj:4ua3
PDBsum4ua3
PubMed25619998
UniProtQ9USH6|NAA40_SCHPO N-alpha-acetyltransferase 40 (Gene Name=naa40)

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