Structure of PDB 4avb Chain A Binding Site BS02

Receptor Information
>4avb Chain A (length=324) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GARVEDLAGMDVFQGCPAEGLVSLAASVQPLRAAAGQVLLRQGEPAVSFL
LISSGSAEVSHVGDDGVAIIARALPGMIVGEIALLRDSPRSATVTTIEPL
TGWTGGRGAFATMVHIPGVGERLLRTARQRLAAFVSPIPVRLADGTQLML
RPVLPGDRERTVHGHIQFSGETLYRRFMSARVPSPALMHYLSEVDYVDHF
VWVVTDGSDPVADARFVRDETDPTVAEIAFTVADAYQGRGIGSFLIGALS
VAARVDGVERFAARMLSDNVPMRTIMDRYGAVWQREDVGVITTMIDVPGP
GELSLGREMVDQINRVARQVIEAV
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 chain4avb Chain A Residue 1338 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4avb Cyclic AMP Regulation of Protein Lysine Acetylation in Mycobacterium Tuberculosis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T180 R183 A237 F238 T239 V240 Q245 G246 G248 G250 S251 R272 V278 P279 M280 T282 I283
Binding residue
(residue number reindexed from 1)		T172 R175 A229 F230 T231 V232 Q237 G238 G240 G242 S243 R264 V270 P271 M272 T274 I275
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0003700 DNA-binding transcription factor activity
GO:0016407 acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0030552 cAMP binding
GO:0046872 metal ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4avb, PDBe:4avb, PDBj:4avb
PDBsum4avb
PubMed22773105
UniProtO05581|PAT_MYCTU Acetyltransferase Pat (Gene Name=Rv0998)

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