Structure of PDB 4avb Chain A Binding Site BS01

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 IDCMP
InChIInChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyIVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
ACDLabs 10.04O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
FormulaC10 H12 N5 O6 P
NameADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
CYCLIC AMP;
CAMP
ChEMBLCHEMBL316966
DrugBankDB02527
ZINCZINC000003873977
PDB chain4avb Chain A Residue 400 [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)		V67 A79 V87 G88 E89 I90 A91 R98 S99 R138 F142
Binding residue
(residue number reindexed from 1)		V59 A71 V79 G80 E81 I82 A83 R90 S91 R130 F134
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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