Structure of PDB 3tzf Chain A Binding Site BS01
Receptor Information
>3tzf Chain A (length=275) Species:
632
(Yersinia pestis) [
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MHLTARGLTLDLSRPQVMGILNVTPDSFSDGGCHNNLDQALQHAQRMLSA
GATLIDIGGESTRPGAAEVSEQEELDRVVPVVEALAQRFDVWLSVDTSKA
AVITESAHAGAHLINDIRSLQEPGALEAAAKTGLPVCLMHMQGQPKNMQH
SPYYDDLMTDINRFFQHHIERCVAAGIAKNKLLLDPGFGFGKNLAHNYQL
LAHLSELHHFELPLLVGMSRKSMVGQLLNVPPQQRVIGSVACAVIAAMQG
AQIIRVHDVKETVEAMCIVEATRSA
Ligand information
Ligand ID
HH2
InChI
InChI=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)
InChIKey
AMDUVUKDRBIVAH-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N
CACTVS 3.341
NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
CACTVS 3.341
NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1
OpenEye OEToolkits 1.5.0
c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0
c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O
Formula
C7 H9 N5 O8 P2
Name
6-HYDROXYMETHYLPTERIN-DIPHOSPHATE;
[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
ChEMBL
DrugBank
DB04047
ZINC
ZINC000012504112
PDB chain
3tzf Chain A Residue 278 [
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Receptor-Ligand Complex Structure
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PDB
3tzf
Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution
2.1 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 D96 N115 I117 M139 D185 F190 G217 K221 R255 H257
Annotation score
2
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:3tzf
,
PDBe:3tzf
,
PDBj:3tzf
PDBsum
3tzf
PubMed
22383850
UniProt
A0A2S9PLG4
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