Structure of PDB 3tyu Chain B Binding Site BS01

Receptor Information
>3tyu Chain B (length=238) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMHLTARGLTLDLSRPQVMGILNNNLDQALQHAQRMLSAGATLIDIGEL
DRVVPVVEALAQRFDVWLSVDTSKAAVITESAHAGAHLINDIRSLQEPGA
LEAAAKTGLPVCLMHMQDLMTDINRFFQHHIERCVAAGIAKNKLLLDPGF
GFGKNLAHNYQLLAHLSELHHFELPLLVGMSRKSMVGQLLNVPPQQRVIG
SVACAVIAAMQGAQIIRVHDVKETVEAMCIVEATRSAK
Ligand information
Ligand IDPT1
InChIInChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
ACDLabs 10.04O=C(O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3O)N
FormulaC14 H12 N6 O3
NamePTEROIC ACID
ChEMBLCHEMBL341824
DrugBankDB04196
ZINCZINC000006628789
PDB chain3tyu Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3tyu Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N115 D185 G189 F190 K221 S222 R255
Binding residue
(residue number reindexed from 1)		N90 D147 G151 F152 K183 S184 R217
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K221 R255
Catalytic site (residue number reindexed from 1) K183 R217
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3tyu, PDBe:3tyu, PDBj:3tyu
PDBsum3tyu
PubMed22383850
UniProtA0A2S9PLG4

[Back to BioLiP]