Structure of PDB 2dzb Chain A Binding Site BS01

Receptor Information
>2dzb Chain A (length=251) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRTLWLRDRALDLDRVRLLGVLNLTPRALERAREMVAEGADILDLGAESE
EEKRRLLPVLEAVLSLGVPVSVDTRKPEVAEEALKLGAHLLNDVTGLRDE
RMVALAARHGVAAVVMHMPVPDPATMMAHARYRDVVAEVKAFLEAQARRA
LSAGVPQVVLDPGFGFGKLLEHNLALLRRLDEIVALGHPVLVGLSRKRTI
GELSGVEDPAQRVHGSVAAHLFAVMKGVRLLRVHDVRAHREALGVWEALY
G
Ligand information
Ligand IDHH2
InChIInChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
InChIKeyAMDUVUKDRBIVAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
CACTVS 3.341NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
CACTVS 3.341NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O
FormulaC7 H9 N5 O8 P2
Name6-HYDROXYMETHYLPTERIN-DIPHOSPHATE;
[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
ChEMBL
DrugBankDB04047
ZINCZINC000012504112
PDB chain2dzb Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2dzb Crystal Structure of Dihydropteroate Synthase (FolP) from Thermus thermophilus HB8
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N36 D109 N128 M152 D197 F202 K233 R268 H270
Binding residue
(residue number reindexed from 1)		N23 D73 N92 M116 D161 F166 K197 R232 H234
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K233 R268
Catalytic site (residue number reindexed from 1) K197 R232
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:2dzb, PDBe:2dzb, PDBj:2dzb
PDBsum2dzb
PubMed
UniProtQ5SLV2

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