Structure of PDB 6k90 Chain A Binding Site BS02

Receptor Information
>6k90 Chain A (length=295) Species: 981087 (Leishmania donovani BPK282A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKHVLSIQSHVTHGYVGNKAATFPLQLHGFDVDAINTVSLSNHSGYPVIK
GHRMDLEEFTTIMEGLRANDFLSDYAYVLTGYINNRDIVRQVAATVAEIR
EARQKQGKKDAVFFCDPVMGDDGRLYCKEEVVEAYRELLTHADVATPNYF
EASILSTVEVKDLASAIEAANWFHTQGTPTVVIKSFADDPTHLRFLLSCR
DTGSTKRYTGVVPYHEGRYTGTGDVFAASLVAFAHSDPMDLAVGKAMGVL
QDLIKATIERGGSGKATLSSRELRVTSYPDRLQHPSSVALVTPLP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6k90 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k90 Structural attributes and substrate specificity of pyridoxal kinase from Leishmania donovani.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D124 N151 K187 S188 L198 H222 T229 G230 M254 L257 Q258 I261
Binding residue
(residue number reindexed from 1)		D121 N148 K184 S185 L193 H215 T222 G223 M247 L250 Q251 I254
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008478 pyridoxal kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
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:6k90, PDBe:6k90, PDBj:6k90
PDBsum6k90
PubMed32105687
UniProtA0A3S7X3C0

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