Structure of PDB 3tyz Chain B Binding Site BS01

Receptor Information
>3tyz Chain B (length=276) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHLTARGLTLDLSRPQVMGILNVTPDSFSDGGCHNNLDQALQHAQRMLSA
GATLIDIGGESTRPGAAEVSEQEELDRVVPVVEALAQRFDVWLSVDTSKA
AVITESAHAGAHLINDIRSLQEPGALEAAAKTGLPVCLMHMQGQPKNMQH
SPYYDDLMTDINRFFQHHIERCVAAGIAKNKLLLDPGFGFGKNLAHNYQL
LAHLSELHHFELPLLVGMSRKSMVGQLLNVPPQQRVIGSVACAVIAAMQG
AQIIRVHDVKETVEAMCIVEATRSAK
Ligand information
Ligand IDXHP
InChIInChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h1-2H2,(H3,8,9,11,12,13)
InChIKeyCHIXTMVYEYYHIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=NCC(=C)N=C2C(=O)N1
ACDLabs 12.01O=C1C2=N\C(=C)CN=C2N=C(N)N1
OpenEye OEToolkits 1.7.2C=C1CN=C2C(=N1)C(=O)NC(=N2)N
FormulaC7 H7 N5 O
Name2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000095921349
PDB chain3tyz 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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PDB3tyz Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		D96 N115 I117 M139 D185 F190 G217 K221 R255
Binding residue
(residue number reindexed from 1)		D96 N115 I117 M139 D185 F190 G217 K221 R255
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: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:3tyz, PDBe:3tyz, PDBj:3tyz
PDBsum3tyz
PubMed22383850
UniProtA0A2S9PLG4

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