Structure of PDB 4u9y Chain A Binding Site BS01

Receptor Information
>4u9y Chain A (length=190) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMEFPFDVDALFPERITVLDQHLRPPARRPGTTTPARVDLQQQIMTIID
ELGKASAKAQNLSAPITSASRMQSNRHVVYILKDAGKGAIIGFIKVGYKK
LFVLDDREAHNEVEPLCILDFYIHESVQRHGHGRELFQYMLQKERVEPHQ
LAIDRPSQKLLKFLNKHYNLETTVPQVNNFVIFEGFFAHQ
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 chain4u9y Chain A Residue 201 [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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PDB4u9y Structure of the alpha-tubulin acetyltransferase alpha-TAT1/Mec-17 in complex with CoA
Resolution2.201 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)		Q60 F121 Y122 I123 Q128 R129 G131 G133 R134 S157 K159 K162 F163 K166
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4u9y, PDBe:4u9y, PDBj:4u9y
PDBsum4u9y
PubMed
UniProtQ5SQI0|ATAT_HUMAN Alpha-tubulin N-acetyltransferase 1 (Gene Name=ATAT1)

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