Structure of PDB 1aj0 Chain A Binding Site BS01
Receptor Information
>1aj0 Chain A (length=282) Species:
562
(Escherichia coli) [
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MKLFAQGTSLDLSHPHVMGILNVTPDSFSDGGTHNSLIDAVKHANLMINA
GATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKP
EVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQE
APKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSL
LARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQG
AHIIRVHDVKETVEAMRVVEATLSAKENKRYE
Ligand information
Ligand ID
PH2
InChI
InChI=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)
InChIKey
CQQNNQTXUGLUEV-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC1=NC2=C(N=C(CO)CN2)C(=O)N1
ACDLabs 10.04
O=C1NC(=NC=2NCC(=NC1=2)CO)N
OpenEye OEToolkits 1.5.0
C1C(=NC2=C(N1)N=C(NC2=O)N)CO
Formula
C7 H9 N5 O2
Name
2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
ChEMBL
CHEMBL1233322
DrugBank
DB02119
ZINC
PDB chain
1aj0 Chain A Residue 559 [
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Receptor-Ligand Complex Structure
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PDB
1aj0
Crystal structure of the anti-bacterial sulfonamide drug target dihydropteroate synthase.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
T62 N115 I117 M139 D185 F190 K221 R255
Binding residue
(residue number reindexed from 1)
T62 N115 I117 M139 D185 F190 K221 R255
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
K221 R255
Catalytic site (residue number reindexed from 1)
K221 R255
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:0009410
response to xenobiotic stimulus
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:0005737
cytoplasm
GO:0005829
cytosol
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1aj0
,
PDBe:1aj0
,
PDBj:1aj0
PDBsum
1aj0
PubMed
9187658
UniProt
P0AC13
|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)
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