Structure of PDB 7rkb Chain A Binding Site BS01

Receptor Information
>7rkb Chain A (length=146) Species: 1379688 (Klebsiella pneumoniae subsp. pneumoniae SA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLPAPTGKPVLTISGKIGNMNVGDKAVFDLAMLEKLGMKTIETTTPWYT
GKVRFDGIPLNKLMDLVGAKGTSARVLALNDYTTIIPIDDFYKFPVIMAL
KMNGQYMRIRDKGPLFIVYPYDSSAELQNQIYYSRSAWQVSKMIIE
Ligand information
Ligand IDNEU
InChIInChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1
InChIKeyBMQYVXCPAOLZOK-XINAWCOVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O
CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO
ACDLabs 10.04O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO
FormulaC9 H11 N5 O4
NameL-NEOPTERIN;
2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE
ChEMBL
DrugBankDB15050
ZINCZINC000012428336
PDB chain7rkb 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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PDB7rkb Crystal Structure of Putative Pterin Binding Protein (PruR) from Klebsiella pneumoniae in Complex with Neopterin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y105 S157 S159 A160 W161
Binding residue
(residue number reindexed from 1)		Y82 S134 S136 A137 W138
Annotation score1
External links