Structure of PDB 1aj0 Chain A Binding Site BS02

Receptor Information
>1aj0 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 IDSAN
InChIInChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
InChIKeyFDDDEECHVMSUSB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1N)S(=O)(=O)N
CACTVS 3.341Nc1ccc(cc1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc(N)cc1)N
FormulaC6 H8 N2 O2 S
NameSULFANILAMIDE
ChEMBLCHEMBL21
DrugBankDB00259
ZINCZINC000000002101
PDB chain1aj0 Chain A Residue 561 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aj0 Crystal structure of the anti-bacterial sulfonamide drug target dihydropteroate synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R63 S219 R220 K221
Binding residue
(residue number reindexed from 1)		R63 S219 R220 K221
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1aj0, PDBe:1aj0, PDBj:1aj0
PDBsum1aj0
PubMed9187658
UniProtP0AC13|DHPS_ECOLI Dihydropteroate synthase (Gene Name=folP)

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