Structure of PDB 4qys Chain B Binding Site BS01

Receptor Information
>4qys Chain B (length=418) Species: 273057 (Saccharolobus solfataricus P2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIRIDLPQDEIPAQWYNILPDLPEELPPPQELLKEVLPSKVLELEFAKER
YVKIPDEVLERYLQVGRPTPIIRAKRLEEYLGNNIKIYLKMESYTYTGSH
KINSALAHVYYAKLDNAKFVTTETGAGQWGSSVALASALFRMKAHIFMVR
TSYYAKPYRKYMMQMYGAEVHPSPSDLTEFGRQLLAKDSNHPGSLGIAIS
DAVEYAHKNGGKYVVGSVVNSDIMFKTIAGMEAKKQMELIGEDPDYIIGV
VGGGSNYAALAYPFLGDELRSGKVRRKYIASGSSEVPKMTKGVYKYDYPD
TAKLLPMLKMYTIGSDFVPPPVYAGGLRYHGVAPTLSLLISKGIVQARDY
SQEESFKWAKLFSELEGYIPAPETSHALPILAEIAEEAKKSGERKTVLVS
FSGHGLLDLGNYASVLFK
Ligand information
Ligand IDPLR
InChIInChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)
InChIKeyRBCOYOYDYNXAFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C)c1O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C)C
OpenEye OEToolkits 1.5.0Cc1c(cnc(c1O)C)COP(=O)(O)O
FormulaC8 H12 N O5 P
Name(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE;
4'-DEOXYPYRIDOXINE PHOSPHATE
ChEMBLCHEMBL1235333
DrugBank
ZINCZINC000001656021
PDB chain4qys 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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PDB4qys TrpB2 enzymes are O-phospho-l-serine dependent tryptophan synthases
Resolution1.939 Å
Binding residue
(original residue number in PDB)		H110 K111 G262 G263 G264 S265 N266 E383 S412
Binding residue
(residue number reindexed from 1)		H100 K101 G252 G253 G254 S255 N256 E373 S402
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K111 E133 S412
Catalytic site (residue number reindexed from 1) K101 E123 S402
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0052684 L-serine hydro-lyase (adding indole, L-tryptophan-forming) activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4qys, PDBe:4qys, PDBj:4qys
PDBsum4qys
PubMed25184516
UniProtQ97TX6|TRPB2_SACS2 Tryptophan synthase beta chain 2 (Gene Name=trpB2)

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