Structure of PDB 2tys Chain B Binding Site BS01

Receptor Information
>2tys Chain B (length=395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLNPYFGEFGGMYVPQILMPALNQLEEAFVRAQKDPEFQAQFADLLKNY
AGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHTTNQVLGQALLAKRMG
KSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLM
GAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVR
EFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGL
IGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISA
GLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESS
HALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI
Ligand information
Ligand IDPLT
InChIInChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1
InChIKeyMFRRQHVPLFTBMS-NUYDQDRBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3c2ccccc2nc3)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccc3)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O
FormulaC19 H20 N3 O7 P
Name[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE
ChEMBL
DrugBank
ZINCZINC000038160238
PDB chain2tys Chain B Residue 399 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2tys Crystal structures of a mutant (betaK87T) tryptophan synthase alpha2beta2 complex with ligands bound to the active sites of the alpha- and beta-subunits reveal ligand-induced conformational changes.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H86 E109 T110 G111 A112 Q114 H115 L166 C170 G189 T190 G232 G233 G234 S235 N236 G303 F306 E350 S377
Binding residue
(residue number reindexed from 1)		H84 E107 T108 G109 A110 Q112 H113 L164 C168 G187 T188 G230 G231 G232 S233 N234 G301 F304 E348 S375
Annotation score2
Enzymatic activity
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
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:2tys, PDBe:2tys, PDBj:2tys
PDBsum2tys
PubMed9201907
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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