Structure of PDB 6kr5 Chain A Binding Site BS01

Receptor Information
>6kr5 Chain A (length=335) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NITINTPRKRIYHNILETIGGTPLVELHGVTDHPSIKKNTKILVKLECFN
PMSSVKDRVGFNIIYQAIKDGRLKPGMEIIEATSGNTGIGLCQAGAVFGY
PVNIVMPSTMSVERQMIMKAFGANLVLSDGTKGMPGAIAKYEELIKQHPN
KYFPANQFGNPDNTAAHVYTANEIWEDTNGEVDIIVSAVGTAGTVIGVGE
NLKKKKKGVKVVAVEPAESAVLSGKPKGPHGIQGIGAGFVTDIYKKEVVD
EITPIKTQDAWKMARAVVKYDGIMCGMSSGAAILAGLKEAGKVENEGKTI
VIILPDCGERYLSTDLYKTIEEGTKQQVLDSLLLH
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 chain6kr5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kr5 Crystal structure of O-Acetylserine sulfhydralase (OASS) isoform 3 from Entamoeba histolytica: Pharmacophore-based virtual screening and validation of novel inhibitors.
Resolution1.544 Å
Binding residue
(original residue number in PDB)		K58 N88 V191 G192 T193 A194 T196 G236 S280 P307 D308
Binding residue
(residue number reindexed from 1)		K56 N86 V189 G190 T191 A192 T194 G234 S278 P305 D306
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.47: cysteine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
GO:0016740 transferase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6kr5, PDBe:6kr5, PDBj:6kr5
PDBsum6kr5
PubMed32145643
UniProtQ401L7

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