Structure of PDB 3rsb Chain A Binding Site BS01

Receptor Information
>3rsb Chain A (length=177) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDALIMATRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTP
KTKEYINSAYKDYKNIVVIEDLNECIGYFSEPFLVVSSDLINLKSKIINS
IVDYFYCIKAKTPEALAVMIPKEKYPNPSIDFNGLVPADINVVSPKHGYQ
KEEIMVIDELIFNINTKDDLKLAEMLL
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 chain3rsb Chain A Residue 197 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rsb Structure and Mutational Analysis of the Archaeal GTP:AdoCbi-P Guanylyltransferase (CobY) from Methanocaldococcus jannaschii: Insights into GTP Binding and Dimerization.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M6 A7 T12 R13 S50 E82 S99
Binding residue
(residue number reindexed from 1)		M6 A7 T8 R9 S46 E70 S87
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.40,Kd=0.4uM
Enzymatic activity
Enzyme Commision number 2.7.7.62: adenosylcobinamide-phosphate guanylyltransferase.
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0008820 cobinamide phosphate guanylyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0043752 adenosylcobinamide kinase activity
Biological Process
GO:0009236 cobalamin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3rsb, PDBe:3rsb, PDBj:3rsb
PDBsum3rsb
PubMed21542645
UniProtQ58517|COBY_METJA Adenosylcobinamide-phosphate guanylyltransferase (Gene Name=cobY)

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