Structure of PDB 4tn1 Chain A Binding Site BS01

Receptor Information
>4tn1 Chain A (length=330) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNKDNLRSPICCILGHVRTGKTKLLDKIRQTNVQEGEAGGITQQIGATYF
PVEAIKQKTAVVNKDGKFEFKVPGLLIIDTPGHESFSNLRSRGSSLCNIA
ILVVDIMHGLEPQTIESLRLLRERKTPFVVALNKIDRLYGWKKIENNGFR
ESFALQNKAVQNEFRNRLDQVKLQFAEQGFNSELFYENKNFARYVSLVPT
SAHTGEGIPDMLKLIVQLCQERMASSLMYLSELQATVLEVKAIEGFGVTI
DVILSNGILREGDRIVLCGLEGPIKTNIRALLTPAPMRELRIKGQYIHHK
EVKAAQGVKISAPGLEGAIAGSRLLVVGPD
Ligand information
Ligand IDGSP
InChIInChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
ACDLabs 10.04S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O13 P3 S
Name5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBLCHEMBL1204628
DrugBankDB01864
ZINCZINC000008217391
PDB chain4tn1 Chain A Residue 901 [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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PDB4tn1 A monovalent cation acts as structural and catalytic cofactor in translational GTPases.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		V532 R533 T534 G535 K536 T537 K538 Q549 I556 T557 G597 K649 D651 R652 S716 A717 H718
Binding residue
(residue number reindexed from 1)		V17 R18 T19 G20 K21 T22 K23 Q34 I41 T42 G82 K134 D136 R137 S201 A202 H203
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.3: protein-synthesizing GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:4tn1, PDBe:4tn1, PDBj:4tn1
PDBsum4tn1
PubMed25225612
UniProtG0S8G9|IF2P_CHATD Eukaryotic translation initiation factor 5B (Gene Name=CTHT_0029840)

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