Structure of PDB 1eye Chain A Binding Site BS02

Receptor Information
>1eye Chain A (length=256) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVQVMGVLNVTDDSFSDGGCYLDLDDAVKHGLAMAAAGAGIVDVGGETSR
VIPVVKELAAQGITVSIDTMRADVARAALQNGAQMVNDVSGGRADPAMGP
LLAEADVPWVLMHWRAVSADTPHVPVRYGNVVAEVRADLLASVADAVAAG
VDPARLVLDPGLGFAKTAQHNWAILHALPELVATGIPVLVGASRKRFLGA
LLAGPDGVMRPTDGRDTATAVISALAALHGAWGVRVHDVRASVDAIKVVE
AWMGAE
Ligand information
Ligand IDPMM
InChIInChI=1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)
InChIKeyAJXFJEHKGGCFNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2ncc(CO[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
FormulaC7 H8 N5 O5 P
NamePTERIN-6-YL-METHYL-MONOPHOSPHATE
ChEMBLCHEMBL1159902
DrugBankDB03592
ZINCZINC000005973848
PDB chain1eye Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eye Crystal structure of Mycobacterium tuberculosis 7,8-dihydropteroate synthase in complex with pterin monophosphate: new insight into the enzymatic mechanism and sulfa-drug action.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D21 D86 N105 V107 M130 D177 F182 G209 K213 R253 H255
Binding residue
(residue number reindexed from 1)		D17 D68 N87 V89 M112 D159 F164 G191 K195 R235 H237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K213 R253
Catalytic site (residue number reindexed from 1) K195 R235
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:1eye, PDBe:1eye, PDBj:1eye
PDBsum1eye
PubMed11007651
UniProtP9WND1|DHPS1_MYCTU Dihydropteroate synthase (Gene Name=folP1)

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