Structure of PDB 3jc9 Chain Ma Binding Site BS01

Receptor Information
>3jc9 Chain Ma (length=355) Species: 246197 (Myxococcus xanthus DK 1622) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKGKLVLGLDIGSTSIKMILLKEQRKRGEVIYALQSFGMKPLPPEAIVDG
ALMNSTAIVQAVQDLMSELKVKGKDVAIGVSGHSVIIKKIQMPRMSQDEL
EESIQWEAEQYIPFDVKDVNIDTQILDGGGNDATGQMDVLLVAAKKDMIN
DYTTVVSEAGLAPVVVDVDAFAVQNMFSVNYDVPERETVVLINAGASVVN
INIISNGATVFTRDVTIGGNQFTEEIQKQLNVSYEEAEALKIGGNGADAD
AVVPQDVERVLSSVAEQVAGEIQRSLDFYAGTAADSNFSKVYLSGGTAKI
PALFKTIEARTGVPVEILNPFRKIEVDNRKFDPAFVMDVAPMAAVAVGLA
LRRPG
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 chain3jc9 Chain Ma Residue 502 [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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PDB3jc9 Architecture of the type IVa pilus machine.
ResolutionN/A
Binding residue
(original residue number in PDB)		I47 G48 G231 A232 G331 G332 T333 K335 I336
Binding residue
(residue number reindexed from 1)		I11 G12 G195 A196 G295 G296 T297 K299 I300
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Biological Process
External links
PDB RCSB:3jc9, PDBe:3jc9, PDBj:3jc9
PDBsum3jc9
PubMed26965631
UniProtQ1D0B0

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