Structure of PDB 2ych Chain A Binding Site BS02

Receptor Information
>2ych Chain A (length=336) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRVEALGLEIGASALKLVEVSGNPPALKALASRPTPPGLLMEGMVAEPAA
LAQEIKELLLEARTRKRYVVTALSNLAVILRPIQVPKMPLKEMEEAVRWE
AERYIPFPIEVVLDFAPLTPLSEVQEGEQVQVMVAAARQEAVAGVLEALR
GAGLVPVVLDVKPFAGLYPLEARLAEEPDRVFLVLDIGAESTSLVLLRGD
KPLAVRVLTLSGKDFTEAIARSFNLDLLAAEEVKRTYGRIYDAIRPVLVE
LTQELRRSLEFFRIQLSPEVGYLLGGGSKLRGLASLLTDTLGVNLEPVNP
WEAVAVDPKRFESEQLQEIGPEFAVALGLALRGVEP
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 chain2ych Chain A 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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PDB2ych Structure of the Pilm-Piln Inner Membrane Type Iv Pilus Biogenesis Complex from Thermus Thermophilus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E19 G21 A22 S23 K26 K173 G199 A200 E201 E242 K245 R246 G314 G315 G316 L319
Binding residue
(residue number reindexed from 1)		E9 G11 A12 S13 K16 K162 G188 A189 E190 E231 K234 R235 G275 G276 G277 L280
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.00,Kd<1mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2ych, PDBe:2ych, PDBj:2ych
PDBsum2ych
PubMed21596754
UniProtQ72IW8

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