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Structure of PDB 3qna Chain E Binding Site BS01

Receptor Information
>3qna Chain E (length=118) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STTLFKDFTFEAAHRLPHVPEGHKAGRLHGHSFMVRLEITGEVDPHTGWI
IDFAELKAAFKPTYERLDHHYLNDIPGLENPTSEVLAKWIWDQVKPVVPL
LSAVMVKETCTAGCIYRG
Ligand information
Ligand IDBIO
InChIInChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
InChIKeyLHQIJBMDNUYRAM-AWFVSMACSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@H](c1cnc2c(n1)C(=O)NC(=N2)N)O)O
ACDLabs 10.04O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)C
CACTVS 3.341C[CH](O)[CH](O)c1cnc2N=C(N)NC(=O)c2n1
CACTVS 3.341C[C@@H](O)[C@@H](O)c1cnc2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 1.5.0CC(C(c1cnc2c(n1)C(=O)NC(=N2)N)O)O
FormulaC9 H11 N5 O3
NameBIOPTERIN
ChEMBL
DrugBankDB03886
ZINCZINC000017129255
PDB chain3qna Chain D Residue 121 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3qna Structural basis of a novel activity of bacterial 6-pyruvoyltetrahydropterin synthase homologues distinct from mammalian 6-pyruvoyltetrahydropterin synthase activity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W50 F54
Binding residue
(residue number reindexed from 1)		W49 F53
Annotation score4
External links

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