Structure of PDB 7su4 Chain A Binding Site BS01

Receptor Information
>7su4 Chain A (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 A 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)		V17 Y18 E21 L71 V72 E73 K98 A101
Binding residue
(residue number reindexed from 1)		V18 Y19 E22 L72 V73 E74 K99 A102
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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