Structure of PDB 1lbf Chain A Binding Site BS01

Receptor Information
>1lbf 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]
PRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAE
YKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIAS
SVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARS
YGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMI
PSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKEFIL
Ligand information
Ligand ID137
InChIInChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1
InChIKeyAULMJMUNCOBRHC-MXWKQRLJSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.341O[C@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
CACTVS 3.341O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O
FormulaC12 H18 N O9 P
Name1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE
ChEMBL
DrugBankDB03543
ZINCZINC000002047810
PDB chain1lbf Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lbf The catalytic mechanism of indole-3-glycerol phosphate synthase: crystal structures of complexes of the enzyme from Sulfolobus solfataricus with substrate analogue, substrate, and product.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W8 E51 K53 S56 P57 S58 F89 K110 R182 L184 L187 S211 G212 L231 G233 S234
Binding residue
(residue number reindexed from 1)		W7 E50 K52 S55 P56 S57 F88 K109 R181 L183 L186 S210 G211 L230 G232 S233
Annotation score3
Binding affinityMOAD: Kd=0.014uM
PDBbind-CN: -logKd/Ki=7.85,Kd=0.014uM
Enzymatic activity
Catalytic site (original residue number in PDB) E51 K53 K110 E159 N180 E210 S211
Catalytic site (residue number reindexed from 1) E50 K52 K109 E158 N179 E209 S210
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
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Biological Process
External links
PDB RCSB:1lbf, PDBe:1lbf, PDBj:1lbf
PDBsum1lbf
PubMed12054868
UniProtQ06121|TRPC_SACS2 Indole-3-glycerol phosphate synthase (Gene Name=trpC)

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