Structure of PDB 3tzf Chain B Binding Site BS01

Receptor Information
>3tzf Chain B (length=274) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHLTARGLTLDLSRPQVMGILNVTPDSFSDGGCHNNLDQALQHAQRMLSA
GATLIDIGGESTRPGEVSEQEELDRVVPVVEALAQRFDVWLSVDTSKAAV
ITESAHAGAHLINDIRSLQEPGALEAAAKTGLPVCLMHMQGQPKNMQHSP
YYDDLMTDINRFFQHHIERCVAAGIAKNKLLLDPGFGFGKNLAHNYQLLA
HLSELHHFELPLLVGMSRKSMVGQLLNVPPQQRVIGSVACAVIAAMQGAQ
IIRVHDVKETVEAMCIVEATRSAK
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 chain3tzf Chain B Residue 278 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tzf Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N22 S27 F28 S61 T62 D96 N115 I117 M139 D185 F190 G217 K221 R255 H257
Binding residue
(residue number reindexed from 1)		N22 S27 F28 S61 T62 D94 N113 I115 M137 D183 F188 G215 K219 R253 H255
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K221 R255
Catalytic site (residue number reindexed from 1) K219 R253
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:3tzf, PDBe:3tzf, PDBj:3tzf
PDBsum3tzf
PubMed22383850
UniProtA0A2S9PLG4

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