Structure of PDB 7su7 Chain B Binding Site BS01

Receptor Information
>7su7 Chain B (length=118) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDIVFIEELSVITTIGVYDWEQTIQQKLVFDIEMGWDNRKAAGSDDVND
CLSYADISEAVIQHVGSQRFALVERVAEEVAELLLRRFNSPWVRIKVSKP
GAVAQAKNVGVIIERGQR
Ligand information
Ligand IDPH2
InChIInChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
InChIKeyCQQNNQTXUGLUEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N=C(CO)CN2)C(=O)N1
ACDLabs 10.04O=C1NC(=NC=2NCC(=NC1=2)CO)N
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)N=C(NC2=O)N)CO
FormulaC7 H9 N5 O2
Name2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
ChEMBLCHEMBL1233322
DrugBankDB02119
ZINC
PDB chain7su7 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7su7 Dihydroneopterin aldolase (DHNA) from Yersinia pestis co-crystallized with product
Resolution2.09 Å
Binding residue
(original residue number in PDB)		C50 L51 S52 Y53
Binding residue
(residue number reindexed from 1)		C51 L52 S53 Y54
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.2.25: dihydroneopterin aldolase.
Gene Ontology
Molecular Function
GO:0004150 dihydroneopterin aldolase activity
GO:0016301 kinase activity
GO:0016829 lyase activity
Biological Process
GO:0006760 folic acid-containing compound metabolic process
GO:0016310 phosphorylation
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7su7, PDBe:7su7, PDBj:7su7
PDBsum7su7
PubMed
UniProtQ8CZR7

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