Structure of PDB 5mms Chain F Binding Site BS03

Receptor Information
>5mms Chain F (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRPDALSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRIN
KIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTII
EPTSGNTGIGLALAAAVRGYRCIIVMPSSEKVDVLRALGAEIVRTSHVGV
AWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVG
TGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGI
GYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAV
AVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFL
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 chain5mms Chain F Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mms A Clinically Relevant Variant of the Human Hydrogen Sulfide-Synthesizing Enzyme Cystathionine beta-Synthase: Increased CO Reactivity as a Novel Molecular Mechanism of Pathogenicity?
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K119 N149 G256 T257 G258 T260 G305 S349 P375 D376
Binding residue
(residue number reindexed from 1)		K76 N106 G200 T201 G202 T204 G249 S293 P319 D320
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K119 S147 D281 S285 L287 S349 P375
Catalytic site (residue number reindexed from 1) K76 S104 D225 S229 L231 S293 P319
Enzyme Commision number 4.2.1.22: cystathionine beta-synthase.
Gene Ontology
Molecular Function
GO:0004122 cystathionine beta-synthase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0019343 cysteine biosynthetic process via cystathionine
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:5mms, PDBe:5mms, PDBj:5mms
PDBsum5mms
PubMed28421128
UniProtP35520|CBS_HUMAN Cystathionine beta-synthase (Gene Name=CBS)

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