Structure of PDB 8pka Chain A Binding Site BS01

Receptor Information
>8pka Chain A (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMER
ARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTE
HKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTV
NNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSIS
GHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLG
AACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCIN
LSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSS
IRFGIGRFTTEEEVDYTVEKCIQHVKRLREMSPLWEMVQDGIDLKSIKWT
QH
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain8pka Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pka Mechanism and structural dynamics of sulfur transfer during de novo [2Fe-2S] cluster assembly on ISCU2.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G126 A127 T128 H156 D232 A234 Q235 S255 H257 K258
Binding residue
(residue number reindexed from 1)		G71 A72 T73 H101 D177 A179 Q180 S200 H202 K203
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.1.7: cysteine desulfurase.
Gene Ontology
Molecular Function
GO:0030170 pyridoxal phosphate binding
GO:0031071 cysteine desulfurase activity
Biological Process
GO:0044571 [2Fe-2S] cluster assembly

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Molecular Function
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Biological Process
External links
PDB RCSB:8pka, PDBe:8pka, PDBj:8pka
PDBsum8pka
PubMed38627381
UniProtQ9Y697|NFS1_HUMAN Cysteine desulfurase (Gene Name=NFS1)

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