Structure of PDB 3dwi Chain B Binding Site BS01

Receptor Information
>3dwi Chain B (length=309) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTRYDSLLQALGNTPLVGLQRLSPRWDDGRDGPHVRLWAKLEDRNPTGSI
KDRPAVRMIEQAEADGLLRPGATILEPTSGNTGISLAMAARLKGYRLICV
MPENTSVERRQLLELYGAQIIFSAASNTAVATAKELAATNPSWVMLYQYG
NPANTDSHYCGTGPELLADLPEITHFVAGLGTTGTLMGTGRFLREHVANV
AIVAAEPRYGEGVYALRNMDEGFVPELYDPEILTARYSVGAVDAVRRTRE
LVHTEGIFAGISTGAVLHAALGVGAGALAAGERADIALVVADAGWKYLST
GAYAGSLDD
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 chain3dwi Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dwi Crystal structure of a sulfur carrier protein complex found in the cysteine biosynthetic pathway of Mycobacterium tuberculosis.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		K51 N81 G184 T185 T186 G187 T188 A218 L219 S265 A294 D295
Binding residue
(residue number reindexed from 1)		K51 N81 G181 T182 T183 G184 T185 A215 L216 S262 A291 D292
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K51 S265
Catalytic site (residue number reindexed from 1) K51 S262
Enzyme Commision number 2.5.1.113: [CysO sulfur-carrier protein]-thiocarboxylate-dependent cysteine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0030170 pyridoxal phosphate binding
GO:0033847 O-phosphoserine sulfhydrylase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0019344 cysteine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dwi, PDBe:3dwi, PDBj:3dwi
PDBsum3dwi
PubMed18771296
UniProtP9WP53|CYSM_MYCTU O-phosphoserine sulfhydrylase (Gene Name=cysM)

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