Structure of PDB 6z3s Chain D Binding Site BS01

Receptor Information
>6z3s Chain D (length=468) Species: 508771 (Toxoplasma gondii ME49) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADGPYSGILDSVLDAIGNTPMVRMKRLAKVYGLECDLLAKCEFMSAGGSV
KDRIGKAMVEKAEREGRLKAGDTLIEPTSGNTGIGLALAAAVRGYRMIVT
MPAKMSAEKSNIMKCLGAEIVRTPTEAAWNDENSHMGVAAKLQRELENAH
ILDQYNNTANPMVHYDVTAEEIITQCDGDIDMVVIGAGTGGTITGIGRKI
KERCPKCKVVGVDPKGSILAVPDSLNDEKRLQSYEVEGIGYDFVPGVLDR
KVVDEWVKVGDAESFTTARAIIRNEGLFVGGSSGANVWGALQAARQLKKG
QKCVVLLPDSSRNYMSKFISDEWMAEHGFAPEDGAKVKEREKQFGGARIR
DLLSETGTSDVPFVTARLSVEDVIKMMHETKVKEVIVTEDLVGVLSEDHI
AHSLQSGRCAMQSPVKDIAFKKLAKALPSAYLRDVAKALDFSPYVCVMDP
HFLGVITRIDLLHWLATK
Ligand information
Ligand IDP1T
InChIInChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,13-14H,2,4-5H2,1H3,(H,15,16)(H2,17,18,19)
InChIKeyBXUDKFHCAMQSRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=C)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(=C)C(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNC(=C)/C(=O)O)C
FormulaC11 H15 N2 O7 P
Name2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID
ChEMBL
DrugBank
ZINCZINC000103552502
PDB chain6z3s Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z3s Structural insight into the unique conformation of cystathionine beta-synthase from Toxoplasma gondii .
Resolution3.048 Å
Binding residue
(original residue number in PDB)		K56 T83 S84 N86 T87 Q159 G193 T194 G195 T197 G243 S287 P313 D314
Binding residue
(residue number reindexed from 1)		K51 T78 S79 N81 T82 Q154 G188 T189 G190 T192 G238 S282 P308 D309
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.22: cystathionine beta-synthase.
Gene Ontology
Molecular Function
GO:0004122 cystathionine beta-synthase activity
GO:0016829 lyase activity
Biological Process
GO:0006534 cysteine metabolic process
GO:0006535 cysteine biosynthetic process from serine
GO:0009069 serine family amino acid metabolic process
GO:0019343 cysteine biosynthetic process via cystathionine
GO:0019344 cysteine biosynthetic process
GO:0044272 sulfur compound biosynthetic process
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:6z3s, PDBe:6z3s, PDBj:6z3s
PDBsum6z3s
PubMed34194677
UniProtA0A125YSJ9

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