Structure of PDB 3mio Chain B Binding Site BS02

Receptor Information
>3mio Chain B (length=194) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTRLDSVERAVADIAAGKAVIVIDDEDRENEGDLIFAAEKATPEMVAFMV
RYTSGYLCVPLDGAICDRLGLLPMTVTVDARNGIGTGISASDRATTMRLL
ADPTSVADDFTRPGHVVPLRAKDGGVLRRPGHTEAAVDLARMAGLQPAGA
ICEIVSQKDEGSMAHTDELRVFADEHGLALITIADLIEWRRKHE
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain3mio Chain B Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mio Structural basis for pH dependent monomer-dimer transition of 3,4-dihydroxy 2-butanone-4-phosphate synthase domain from Mycobacterium tuberculosis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T107 R110 L111
Binding residue
(residue number reindexed from 1)		T95 R98 L99
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E29 D33 C58 D91 H127 H144 E165
Catalytic site (residue number reindexed from 1) E29 D33 C58 D79 H115 H132 E153
Enzyme Commision number 3.5.4.25: GTP cyclohydrolase II.
4.1.99.12: 3,4-dihydroxy-2-butanone-4-phosphate synthase.
Gene Ontology
Molecular Function
GO:0008686 3,4-dihydroxy-2-butanone-4-phosphate synthase activity
Biological Process
GO:0009231 riboflavin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3mio, PDBe:3mio, PDBj:3mio
PDBsum3mio
PubMed21296160
UniProtA5U2B7|RIBBA_MYCTA Riboflavin biosynthesis protein RibBA (Gene Name=ribBA)

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