Structure of PDB 2x0q Chain A Binding Site BS01

Receptor Information
>2x0q Chain A (length=582) Species: 518 (Bordetella bronchiseptica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPAEIVAHLQPEIWNKVNRLLVRKAISEYAHEWLLEPQRLGPGETPGFER
FRLTLADGAQYDFDAQVMAMRHWRIPPESIVKTVAGVPAPLDALQFVIEI
RDKLGLPVDRLPIYMDEITSTLHGSAYKHGRTTLGAAALARADYQTIETS
MIEGHPSFVANNGRLGFDAEDYHGYAPEAATPVRLMWLAVHKDNAHFSCL
SDMDYDSLMSEELGESAVTDFAARLREQGLHPADYYFMPAHPWQWFNKLS
LAFAPYVAQRKIVCLGYGEEQYLAQQSIRTFFNISRPGKRYVKTSLSILN
MGFMRGLSPYYMAGTPAINEYIHDLISADPWLRANGFRILREVASMGFRN
YYYEAAIDTDTPYKKMFSALWRENPLTLIAPGQNLMTMAALLHVDPQGRA
LLPELIQASGLDAGTWLERYVDAYLTPLIHCFYAHDLVFMPHGENVILVI
QDGVPVRAFMKDIAEESSILNPQVRLPQAAQRLAADVPEAYKLLTIFVDV
FEGYFRHLTQILVETELMPEHDFWRLVAGRIAAYQQAHPQRLDKYRRYDL
FAPDMIHSCLNRLQLANPNLPNPIACFRPSWL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2x0q Chain A Residue 1607 [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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PDB2x0q Co-Complex Structure of Alcaligin Biosynthesis Protein C (Alcc) with ATP from Bordetella Bronchiseptica
Resolution1.96 Å
Binding residue
(original residue number in PDB)		G161 H162 Q283 S284 R286 T287 K300 N307 M308 R312 R379 H449 E451 D469
Binding residue
(residue number reindexed from 1)		G154 H155 Q276 S277 R279 T280 K293 N300 M301 R305 R372 H442 E444 D462
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0019290 siderophore biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x0q, PDBe:2x0q, PDBj:2x0q
PDBsum2x0q
PubMed
UniProtQ7W557

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