Structure of PDB 7su4 Chain B Binding Site BS02

Receptor Information
>7su4 Chain B (length=117) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDIVFIEELSVITTIGVYDWEQTIQQKLVFDIEMGWDNRKAAGSDDVND
CLSFADISEAVIQHVGSQRFALVERVAEEVAELLLRRFNSPWVRIKVSKP
GAVAQAKNVGVIIERGQ
Ligand information
Ligand IDNPR
InChIInChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1
InChIKeyYQIFAMYNGGOTFB-NJGYIYPDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)[CH](O)[CH](O)CO)N1
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)O)O
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H](O)CO)N1
ACDLabs 10.04O=C1N=C(NC=2NCC(=NC1=2)C(O)C(O)CO)N
OpenEye OEToolkits 1.5.0C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O
FormulaC9 H13 N5 O4
Name2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE;
7,8-DIHYDRONEOPTERIN
ChEMBL
DrugBank
ZINC
PDB chain7su4 Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7su4 Dihydroneopterin aldolase (DHNA) Tyr53Phe from Yersinia pestis co-crystallized with 7,8-dihydroneopterin
Resolution1.78 Å
Binding residue
(original residue number in PDB)		C50 S52 F53
Binding residue
(residue number reindexed from 1)		C51 S53 F54
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:7su4, PDBe:7su4, PDBj:7su4
PDBsum7su4
PubMed
UniProtQ8CZR7

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