Structure of PDB 4kkx Chain B Binding Site BS01

Receptor Information
>4kkx Chain B (length=395) 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]
TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKN
YAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRM
GKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRL
MGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIV
REFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVG
LIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSIS
AGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALES
SHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGE
Ligand information
Ligand IDAQ3
InChIInChI=1S/C17H22N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,14,19-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/t14-/m1/s1
InChIKeySQQFVNZWYFZVSY-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O)C(=O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CNc2ccccc2O)C(=O)O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O
ACDLabs 12.01O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CNc2ccccc2O)C(O)=O)c1O
FormulaC17 H22 N3 O8 P
NameN-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine
ChEMBL
DrugBank
ZINCZINC000098208669
PDB chain4kkx Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4kkx Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		H86 K87 E109 T110 G111 A112 Q114 H115 L166 T190 G232 G233 G234 S235 N236 G303 F306 E350 S377 G378
Binding residue
(residue number reindexed from 1)		H85 K86 E108 T109 G110 A111 Q113 H114 L165 T189 G231 G232 G233 S234 N235 G302 F305 E349 S376 G377
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K87 E109 S377
Catalytic site (residue number reindexed from 1) K86 E108 S376
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4kkx, PDBe:4kkx, PDBj:4kkx
PDBsum4kkx
PubMed23952479
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

[Back to BioLiP]