Structure of PDB 1nbu Chain A Binding Site BS01

Receptor Information
>1nbu Chain A (length=118) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADRIELRGLTVHGRHGVYDHERVAGQRFVIDVTVWIDLAEAANSDDLADT
YDYVRLASRAAEIVAGPPRKLIETVGAEIADHVMDDQRVHAVEVAVHKPQ
APIPQTFDDVAVVIRRSR
Ligand information
Ligand IDPH2
InChIInChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
InChIKeyCQQNNQTXUGLUEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N=C(CO)CN2)C(=O)N1
ACDLabs 10.04O=C1NC(=NC=2NCC(=NC1=2)CO)N
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)N=C(NC2=O)N)CO
FormulaC7 H9 N5 O2
Name2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
ChEMBLCHEMBL1233322
DrugBankDB02119
ZINC
PDB chain1nbu Chain A Residue 420 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nbu Regulation by oligomerization in a mycobacterial folate biosynthetic enzyme.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G17 V18 E22 L72 I73 E74 K99
Binding residue
(residue number reindexed from 1)		G16 V17 E21 L71 I72 E73 K98
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E22 K99
Catalytic site (residue number reindexed from 1) E21 K98
Enzyme Commision number 1.13.11.81: 7,8-dihydroneopterin oxygenase.
4.1.2.25: dihydroneopterin aldolase.
5.1.99.8: 7,8-dihydroneopterin epimerase.
Gene Ontology
Molecular Function
GO:0004150 dihydroneopterin aldolase activity
Biological Process
GO:0006760 folic acid-containing compound metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1nbu, PDBe:1nbu, PDBj:1nbu
PDBsum1nbu
PubMed15876368
UniProtP9WNC5|FOLB_MYCTU Dihydroneopterin aldolase (Gene Name=folB)

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