Structure of PDB 4cta Chain A Binding Site BS01

Receptor Information
>4cta Chain A (length=394) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERAEILGVGTELLYGETLDTNTAEIARSLKPYALKVERTLRVADEVAPL
AREVEEAFARARLVVLSGGLGPTPDDVTREAVALALGEPLELDEAVLGEI
EAFFRARGRAMPEANRKQAMRIPSATWLKNPRGTAPGWWVRKGGKDLVLL
PGPPPEWRPMWQEVLPRLGLPRRPYAERVLKTWGIGESEIVERLGPLFVR
EEEEEVGTYPKVHGVEVVVRGREDRVAELAERIKKKLLKEVWGEGEMTLA
EAVKRRMEREGATLSTMESLTGGLLGAEITRVPGASRFYLGGVVSYSVGA
KARFGVPQDLLSRTVSAETARAMAEAARSLFGSTYALATTGVAGPDPLEG
EPPGTVYVALAGPTGAEVRRYRFPGDRETVRLRSVYAALALLVT
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 chain4cta Chain A Residue 400 [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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PDB4cta Structure and Mechanism of the Bifunctional Cina Enzyme from Thermus Thermophilus
Resolution2.21 Å
Binding residue
(original residue number in PDB)		L13 L19 D20 T21 N22 G68 G69 L70 G71 D76 P151 G152 P153
Binding residue
(residue number reindexed from 1)		L13 L19 D20 T21 N22 G68 G69 L70 G71 D76 P151 G152 P153
Annotation score4
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:4cta, PDBe:4cta, PDBj:4cta
PDBsum4cta
PubMed25313401
UniProtQ5SHB0

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