Structure of PDB 3jqm Chain E Binding Site BS02

Receptor Information
>3jqm Chain E (length=149) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDGRPRMVDVTEKPETFRTATAEAFVELTEEALSALEKGGVGKGDPLVVA
QLAGILAAKKTADLIPLCHPLPLTGVEVRVELLKAEKRVRIEATVKTKAE
TGVEMEAMTACAVAALTVYDMLKAASKGLVISQVRLLHKAGGKSGEWRR
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain3jqm Chain E Residue 158 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3jqm Structures of apo and GTP-bound molybdenum cofactor biosynthesis protein MoaC from Thermus thermophilus HB8
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V47 K49 D126 K129 A130
Binding residue
(residue number reindexed from 1)		V41 K43 D120 K123 A124
Annotation score2
Binding affinityMOAD: Kd=44.4uM
Enzymatic activity
Enzyme Commision number 4.6.1.17: cyclic pyranopterin monophosphate synthase.
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0016829 lyase activity
GO:0061799 cyclic pyranopterin monophosphate synthase activity
Biological Process
GO:0006777 Mo-molybdopterin cofactor biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3jqm, PDBe:3jqm, PDBj:3jqm
PDBsum3jqm
PubMed20606263
UniProtQ5SHE1

[Back to BioLiP]