Structure of PDB 4s1h Chain A Binding Site BS01

Receptor Information
>4s1h Chain A (length=287) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTNKVLTISSYVCSGFVGNRCGMIILDSFQIQSIFVLTTHLANHTGYPVV
GGSGVLLNDFISIMDSLEVNHLDKDIEFLVTGYFPSSDLVYETINRVKRI
KDNKKVYFLCDPILGDNGKMYTKSEVQDSMKELIKYADIITPNATELSFL
TGLEVNSVSEAIKACHILHEQGIPVILVTSIKEGNDIILLCSFKDTLNNK
NFTIKIPRIEGDFTGVGDTLTYILLSWIIKGIPLEHAVNRAISTLQTILR
NTVGTAEINIINCIPYLKGTEESFTITYILEHHHHHH
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 chain4s1h Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4s1h Characterization and functional insights into the Entamoeba histolytica pyridoxal kinase, an enzyme essential for its survival.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D116 T179 S180 I187 R208 I209 V216 G217 I242 L245 Q246 L249
Binding residue
(residue number reindexed from 1)		D116 T179 S180 I187 R208 I209 V216 G217 I242 L245 Q246 L249
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G215 V216 G217 D218
Catalytic site (residue number reindexed from 1) G215 V216 G217 D218
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:4s1h, PDBe:4s1h, PDBj:4s1h
PDBsum4s1h
PubMed33045383
UniProtC4LVZ4

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