Structure of PDB 4ou1 Chain A Binding Site BS01

Receptor Information
>4ou1 Chain A (length=247) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRYLKGWLEDVVQLSLRRPSVRASRQRPIISLNERILEFNKRNITAIIAE
YKRKDPSGLDVERDPIEYAKFMERYAVGLFISTEEKYFNGSYETLRKIAS
SVSIPILMYDFIVKESQIDDAYNLGADTVALIVKILTERELESLLEYARS
YGMEPLIIINDENDLDIALRIGARFIGIAARDWETGEINKENQRKLISMI
PSNVVKVAKEGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKELIE
Ligand information
Ligand ID2V7
InChIInChI=1S/C14H16O3/c1-9(15)14(16)12-4-3-11-8-13(17-2)6-5-10(11)7-12/h3-9,14-16H,1-2H3/t9-,14+/m0/s1
InChIKeyCWZNIRHUMZESFD-LKFCYVNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]([C@H](c1ccc2cc(ccc2c1)OC)O)O
CACTVS 3.385COc1ccc2cc(ccc2c1)[CH](O)[CH](C)O
CACTVS 3.385COc1ccc2cc(ccc2c1)[C@H](O)[C@H](C)O
OpenEye OEToolkits 1.7.6CC(C(c1ccc2cc(ccc2c1)OC)O)O
ACDLabs 12.01OC(C)C(O)c1ccc2c(c1)ccc(OC)c2
FormulaC14 H16 O3
Name(1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol;
(6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol, bound form
ChEMBL
DrugBank
ZINCZINC000003844038
PDB chain4ou1 Chain A Residue 301 [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]
PDB4ou1 Small molecule probes to quantify the functional fraction of a specific protein in a cell with minimal folding equilibrium shifts.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		D56 P57 F89 Y110 R182 D183 W184 G187 K210 E211
Binding residue
(residue number reindexed from 1)		D55 P56 F88 Y109 R181 D182 W183 G186 K209 E210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E51 K53 Y110 I159 A180 K210 E211
Catalytic site (residue number reindexed from 1) E50 K52 Y109 I158 A179 K209 E210
Enzyme Commision number 4.1.1.48: indole-3-glycerol-phosphate synthase.
Gene Ontology
Molecular Function
GO:0004425 indole-3-glycerol-phosphate synthase activity
GO:0004640 phosphoribosylanthranilate isomerase activity
GO:0016830 carbon-carbon lyase activity
GO:0016831 carboxy-lyase 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:4ou1, PDBe:4ou1, PDBj:4ou1
PDBsum4ou1
PubMed24591605
UniProtQ06121|TRPC_SACS2 Indole-3-glycerol phosphate synthase (Gene Name=trpC)

[Back to BioLiP]