Structure of PDB 4pk3 Chain A Binding Site BS02

Receptor Information
>4pk3 Chain A (length=188) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTMEFPFDVDALFPERITVLDQHLRPPAVDLQQQIMTIIDELGKASAKAQ
NLSAPITSASRMQSNRHVVYILKDSSARPAGKGAIIGFIKVGYKKLFVLD
DREAHNEVEPLCILDFYIHESVQRHGHGRELFQYMLQKERVEPHQLAIDR
PSQKLLKFLNKHYNLETTVPQVNNFVIFEGFFAHQHPP
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 chain4pk3 Chain B Residue 7 [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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PDB4pk3 Molecular basis for age-dependent microtubule acetylation by tubulin acetyltransferase.
Resolution1.347 Å
Binding residue
(original residue number in PDB)		Q58 F124 Y125 I126 Q131 R132 G134 G136 R137 S160 K162 K165 F166 K169
Binding residue
(residue number reindexed from 1)		Q50 F116 Y117 I118 Q123 R124 G126 G128 R129 S152 K154 K157 F158 K161
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.108: alpha-tubulin N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0019799 tubulin N-acetyltransferase activity
Biological Process
GO:0071929 alpha-tubulin acetylation
Cellular Component
GO:0005874 microtubule

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pk3, PDBe:4pk3, PDBj:4pk3
PDBsum4pk3
PubMed24906155
UniProtQ5SQI0|ATAT_HUMAN Alpha-tubulin N-acetyltransferase 1 (Gene Name=ATAT1)

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