Structure of PDB 3zs7 Chain A Binding Site BS02

Receptor Information
>3zs7 Chain A (length=277) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEKTVLSIQSFVTHGYVGNKAATFPLQLHGFDVDGINTVCLSNHSGYPV
IRGHRMSLQEYDELMEGVRANNFLSNYRYILTGYINNVDIIGRIRDTLKE
VRELREKEDKKLTFICDPVMKEVLDAYRELVPLADIVTPNYFEASLLSGV
TVNDLSSAILAADWFHNCGVAHVIIKSFRNPTHLRFLYSVKEGSEAAVRR
FSGVVPYHEGRYTGTGDVFAACLLAFSHSHPMDVAIGKSMAVLQELIIAT
RKSRELRVVASPQVVLQPSTVVDVKPI
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 chain3zs7 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zs7 Chemical, Genetic and Structural Assessment of Pyridoxal Kinase as a Drug Target in the African Trypanosome.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K185 H220 Y224 T227 G228 M252 I259
Binding residue
(residue number reindexed from 1)		K176 H208 Y212 T215 G216 M240 I247
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008478 pyridoxal kinase activity
GO:0016301 kinase activity
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0042816 vitamin B6 metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zs7, PDBe:3zs7, PDBj:3zs7
PDBsum3zs7
PubMed22857512
UniProtO15927

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