Structure of PDB 1aj2 Chain A Binding Site BS01

Receptor Information
>1aj2 Chain A (length=282) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFAQGTSLDLSHPHVMGILNVTPDSFSDGGTHNSLIDAVKHANLMINA
GATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKP
EVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQE
APKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSL
LARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQG
AHIIRVHDVKETVEAMRVVEATLSAKENKRYE
Ligand information
Ligand ID2PH
InChIInChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
InChIKeyFCQGJGLSOWZZON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@](=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC1=NC=2C(=O)NC(=NC=2NC1)N
CACTVS 3.341NC1=NC2=C(N=C(CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1
CACTVS 3.341NC1=NC2=C(N=C(CN2)CO[P](O)(=O)O[P](O)(O)=O)C(=O)N1
FormulaC7 H11 N5 O8 P2
Name[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
ChEMBLCHEMBL1229984
DrugBank
ZINC
PDB chain1aj2 Chain A Residue 283 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1aj2 Crystal structure of the anti-bacterial sulfonamide drug target dihydropteroate synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N22 T62 R63 N115 I117 M139 D185 F190 L215 G217 K221 R255 H257
Binding residue
(residue number reindexed from 1)		N22 T62 R63 N115 I117 M139 D185 F190 L215 G217 K221 R255 H257
Annotation score3
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:1aj2, PDBe:1aj2, PDBj:1aj2
PDBsum1aj2
PubMed9187658
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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