Structure of PDB 6ofw Chain A Binding Site BS01

Receptor Information
>6ofw Chain A (length=255) Species: 380358 (Xanthomonas albilineans GPE PC73) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPRLDCAGRILTLDRPRVMGIVNVTTHTTVEAAVAHGLRLAEEGADLLDI
GGESVPVEEELRRVIPVIERLVAQTALPLSVDTFKPEVMRAAVAAGAGMI
NDVQALRQPGALDAVADLRVPVVLMHMPAPHYDDVVAEVHRFLVERIFAA
EMAGIDKRRLLIDPGFGFGKSTADNVQLLAHLPRLCELGVPVLAGLSRKR
SIGELTGRELPEQRVAGSVAAHLLAAQRGALLLRVHDVAATVDALTVWQA
VQAVP
Ligand information
Ligand ID22D
InChIInChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
ACDLabs 12.01O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
FormulaC14 H12 N6 O3
Name4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
ChEMBLCHEMBL341824
DrugBankDB04196
ZINCZINC000006628789
PDB chain6ofw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ofw Dihydropteroate synthase from Xanthomonas albilineans in complex with 7,8-dihydropteroate
Resolution1.96 Å
Binding residue
(original residue number in PDB)		D101 N120 M144 D190 F195 G222 K226 R227 R261
Binding residue
(residue number reindexed from 1)		D82 N101 M125 D163 F168 G195 K199 R200 R234
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.15: dihydropteroate synthase.
Gene Ontology
Molecular Function
GO:0004156 dihydropteroate synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ofw, PDBe:6ofw, PDBj:6ofw
PDBsum6ofw
PubMed
UniProtD2UDM3

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