Structure of PDB 3qna Chain C Binding Site BS02

Receptor Information
>3qna Chain C (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 C 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)		H15 L17 A26 H30 H32 T83 S84 E85 E109
Binding residue
(residue number reindexed from 1)		H14 L16 A25 H29 H31 T82 S83 E84 E108
Annotation score4
External links