Structure of PDB 3pr2 Chain B Binding Site BS01

Receptor Information
>3pr2 Chain B (length=391) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNY
AGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMG
KSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLM
GAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVR
EFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGL
IGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISA
GLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESS
HALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKA
Ligand information
Ligand ID7MN
InChIInChI=1S/C19H22N3O7P/c1-12-18(23)15(14(8-20-12)11-29-30(26,27)28)9-21-16(19(24)25)10-22-7-6-13-4-2-3-5-17(13)22/h2-5,8-9,20,23H,6-7,10-11H2,1H3,(H,24,25)(H2,26,27,28)/p+1/b15-9-,21-16+
InChIKeyMAJPVKFOYDGVKD-LNHPUNTFSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=C(/C(=C\[NH+]=C(/C[N@@]2CCc3c2cccc3)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.370CC1=C(O)\C(=C/[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
CACTVS 3.370CC1=C(O)C(=C[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC1=C(C(=C[NH+]=C(CN2CCc3c2cccc3)C(=O)O)C(=CN1)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC\1=CNC(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2CC3)C
FormulaC19 H23 N3 O7 P
Name(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium
ChEMBL
DrugBank
ZINC
PDB chain3pr2 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3pr2 X-ray and NMR Crystallography in an Enzyme Active Site: The Indoline Quinonoid Intermediate in Tryptophan Synthase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H86 K87 E109 T110 G111 A112 G113 Q114 H115 L166 T190 G232 G233 G234 S235 N236 G303 F306 E350 S377
Binding residue
(residue number reindexed from 1)		H84 K85 E107 T108 G109 A110 G111 Q112 H113 L164 T188 G230 G231 G232 S233 N234 G301 F304 E348 S375
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K87 E109 S377
Catalytic site (residue number reindexed from 1) K85 E107 S375
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:3pr2, PDBe:3pr2, PDBj:3pr2
PDBsum3pr2
PubMed21142052
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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