Structure of PDB 2eww Chain A Binding Site BS01

Receptor Information
>2eww Chain A (length=343) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELKILEIIKEAIELGASDIHLTAGAPPAVRIDGYIKFLKDFPRLTPEDTQ
KLAYSVMSEKHRQKLEENGQVDFSFGVRGVGRFRANVFYQRGSVAAALRS
LPAEIPEFKKLGLPDKVLELCHRKMGLILVTGPTGSGKSTTIASMIDYIN
QTKSYHIITIEDPIEYVFKHKKSIVNQREVGEDTKSFADALRAALREDPD
VIFVGEMRDLETVETALRAAETGHLVFGTLHTNTAIDTIHRIVDIFPLNQ
QEQVRIVLSFILQGIISQRLLPKIGGGRVLAYELLIPNTAIRNLIRENKL
QQVYSLMQMQTMNQTLYKLYKQGLITLEDAMEASPDPKELERM
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 chain2eww Chain A Residue 500 [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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PDB2eww Crystal structures of the pilus retraction motor PilT suggest large domain movements and subunit cooperation drive motility.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G146 G148 K149 S150 T151 L281 R289 L291
Binding residue
(residue number reindexed from 1)		G135 G137 K138 S139 T140 L270 R278 L280
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding

View graph for
Molecular Function
External links
PDB RCSB:2eww, PDBe:2eww, PDBj:2eww
PDBsum2eww
PubMed17355871
UniProtO66950

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