Structure of PDB 3vwe Chain A Binding Site BS01

Receptor Information
>3vwe Chain A (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEFPFDVDALFPERITVLDQHLRPPARTPARVDLQQQIMTIIDELGKAS
AKAQNLSAPITSASRMQSNRHVVYILKDSSARAGKGAIIGFIKVGYKKLF
VLDDREAHNEVEPLCILDFYIHESVQRHGHGRELFQYMLQKERVEPHQLA
IDRPSQKLLKFLNKHYNLETTVPQVNNFVIFEGFFA
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 chain3vwe 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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PDB3vwe Crystal structure of alpha-tubulin acetyltransferase domain of human Mec-17
Resolution1.956 Å
Binding residue
(original residue number in PDB)		Q58 F124 Y125 I126 Q131 R132 G134 G136 R137 S160 K162 L163 K165 F166 K169
Binding residue
(residue number reindexed from 1)		Q54 F119 Y120 I121 Q126 R127 G129 G131 R132 S155 K157 L158 K160 F161 K164
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:3vwe, PDBe:3vwe, PDBj:3vwe
PDBsum3vwe
PubMed
UniProtQ5SQI0|ATAT_HUMAN Alpha-tubulin N-acetyltransferase 1 (Gene Name=ATAT1)

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