Structure of PDB 3vwd Chain A Binding Site BS01

Receptor Information
>3vwd Chain A (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEFPFDVDALFPERITVLDQHLRPPARRPGTTTPARVDLQQQIMTIIDE
LGKASAKAQNLSAPITSASRMQSNRHVVYILKDSSARPAGAIIGFIKVGY
KKLFVLDDREAHNEVEPLCILDFYIHESVQRHGHGRELFQYMLQKERVEP
HQLAIDRPSQKLLKFLNKHYNLETTVPQVNNFVIFEGFFAHQHEFG
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain3vwd 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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PDB3vwd Crystal structure of alpha-tubulin acetyltransferase domain of human Mec-17
Resolution1.25 Å
Binding residue
(original residue number in PDB)		Q58 D123 F124 Y125 I126 Q131 R132 G134 G136 R137 S160 K162 L163 K165 F166 K169
Binding residue
(residue number reindexed from 1)		Q59 D122 F123 Y124 I125 Q130 R131 G133 G135 R136 S159 K161 L162 K164 F165 K168
Annotation score4
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:3vwd, PDBe:3vwd, PDBj:3vwd
PDBsum3vwd
PubMed
UniProtQ5SQI0|ATAT_HUMAN Alpha-tubulin N-acetyltransferase 1 (Gene Name=ATAT1)

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