Structure of PDB 7xnz Chain B Binding Site BS01

Receptor Information
>7xnz Chain B (length=458) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAQHISELIGGTPLVRLNSVVPDGAGTVAAKVEYLNPGGSSKDRIAVKMI
EAAEASGQLKPGGTIVEPTSGNTGVGLALVAQRRGYKCVFVCPDKVSEDK
RNVLIAYGAEVVVCPTAVPPHDPASYYSVSDRLVRDIDGAWKPDQYANPE
GPASHYVTTGPEIWADTEGKVTHFVAGIGTGGTITGAGRYLKEVSGGRVR
IVGADPEGSVYSGGAGRPYLVEGVGEDFWPAAYDPSVPDEIIAVSDSDSF
DMTRRLAREEAMLVGGSCGMAVVAALKVAEEAGPDALIVVLLPDGGRGYM
SKIFNDAWMSSYGFLRSRLDGSTEQSTVGDVLRRKSGALPALVHTHPSET
VRDAIGILREYGVSQMPVVGAEPPVMAGEVAGSVSERELLSAVFEGRAKL
ADAVSAHMSPPLRMIGAGELVSAAGKALRDWDALMVVEEGKPVGVITRYD
LLGFLSEG
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 chain7xnz Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xnz S-Adenosylmethionine-responsive cystathionine beta-synthase modulates sulfur metabolism and redox balance in Mycobacterium tuberculosis.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		K44 G181 T182 G183 G184 T185 S269 P295 D296
Binding residue
(residue number reindexed from 1)		K42 G179 T180 G181 G182 T183 S267 P293 D294
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:0004124 cysteine synthase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
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:0044272 sulfur compound biosynthetic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xnz, PDBe:7xnz, PDBj:7xnz
PDBsum7xnz
PubMed35749503
UniProtP9WP51|Y1077_MYCTU Probable cystathionine beta-synthase Rv1077 (Gene Name=cbs)

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