Structure of PDB 1jbq Chain A Binding Site BS02

Receptor Information
>1jbq Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRI
NKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTI
IEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTP
TESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLD
MLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQT
TYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGS
AGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFL
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 chain1jbq Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jbq Structure of human cystathionine beta-synthase: a unique pyridoxal 5'-phosphate-dependent heme protein.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K119 N149 V255 G256 T257 G258 G259 T260 G305 S349 P375 D376
Binding residue
(residue number reindexed from 1)		K77 N107 V206 G207 T208 G209 G210 T211 G256 S300 P326 D327
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) K77 S105 D232 S236 L238 S300 P326
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:1jbq, PDBe:1jbq, PDBj:1jbq
PDBsum1jbq
PubMed11483494
UniProtP35520|CBS_HUMAN Cystathionine beta-synthase (Gene Name=CBS)

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