Structure of PDB 4n67 Chain A Binding Site BS01

Receptor Information
>4n67 Chain A (length=214) Species: 283165 (Bartonella quintana str. Toulouse) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMEHNYFYKNSATLKNKHGIKNPRKLYERCAHETAREAVNFRLEPPPGKF
DAAYLRTIHWCLFHKTFEWAGVTRDQPFTFEDGSTACMPAMRPKGYKVPF
AVGSQIQRELKKLEQRLTAKNNLQGLSRQEFAANAAEVFTALDHAHPFRK
GNGRTQRMFMEKLGQAAGYKIDFSLITKERMTYASIEAMQHNNPEPMKDL
FEDITHPQKSLLLK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4n67 Chain A Residue 301 [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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PDB4n67 Evolutionary Diversification of Host-Targeted Bartonella Effectors Proteins Derived from a Conserved FicTA Toxin-Antitoxin Module.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P93 Y96 F139 D143 G151 N152 G153 S185 I186 M189
Binding residue
(residue number reindexed from 1)		P93 Y96 F139 D143 G151 N152 G153 S185 I186 M189
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
External links