Structure of PDB 6su9 Chain A Binding Site BS01

Receptor Information
>6su9 Chain A (length=295) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKENIISIQSQVFDGFCGNNIAAFVFRRRGHIPKILNTVQYYSKFKHSG
VELNSQEVDIILSEYNKDQENDSNIYFLTGYIKNAECVDMVTKNILELRR
KRKIHYFIENIINLNFLWVCDPVMGDNGRLYVDERVVESYKKAIEYVDII
TPNQYETELLCGIKINEEKDVIKCLDVLLHKGVKIVIITSVNYNFDKDHL
FLYVSFFNNKNKIVYFKYKILKIHFNCFGSGDLFSCLLLSFIVKQKGNIL
HIISKVLNIVQNVIKNSLTGLELNIIENQDIIASDDILIKEEPVF
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6su9 Chain A Residue 701 [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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PDB6su9 Crystal structure of Plasmodium falciparum PdxK with ligands AMP-PNP and PL.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D323 N350 T386 S387 L397 I417 I420 F422 F425 G426 S427 G428 Q458
Binding residue
(residue number reindexed from 1)		D126 N153 T189 S190 L200 I220 I223 F225 F228 G229 S230 G231 Q261
Annotation score3
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
GO:0046872 metal ion binding
GO:0070280 pyridoxal binding
GO:0070281 pyridoxamine binding
GO:0070282 pyridoxine binding
Biological Process
GO:0000304 response to singlet oxygen
GO:0008614 pyridoxine metabolic process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0042816 vitamin B6 metabolic process
GO:0042819 vitamin B6 biosynthetic 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:6su9, PDBe:6su9, PDBj:6su9
PDBsum6su9
PubMed
UniProtC6KT01

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