Structure of PDB 7ohg Chain A Binding Site BS01

Receptor Information

>7ohg Chain A (length=351) Species: 274 (Thermus thermophilus)

DLGLWNRLEPALAYLAPEERAKVREAYRFAEEAHRGQLRRSGEPYITHPV
AVAEILAGLQMDADTVAAGLLHDTLEDCGVAPEELERRFGPTVRRIVEGE
TKVSKLYKLANLEGEERRAEDLRQMFIAMAEDVRIIIVKLADRLHNLRTL
EHMPPEKQKRIAQETLEIYAPLAHRLGMGQLKWELEDLSFRYLHPEAFAS
LSARIQATQEARERLIQKAIHLLQETLARDELLQSQLQGFEVTGRPKHLY
SIWKKMEREGKTLEQIYDLLAVRVILDPKPAPTRESQALREKQVCYHVLG
LVHALWQPIPGRVKDYIAVPKPNGYQSLHTTVIALEGLPLEVQIRTREMH
R

Ligand information

• Ligand ID: VE8
• InChI: InChI=1S/C10H19N6O19P5/c11-10-13-7-5(8(18)14-10)12-2-16(7)9-6(17)4(15-36(19,20)33-37(21,22)23)3(32-9)1-31-39(27,28)35-40(29,30)34-38(24,25)26/h2-4,6,9,17H,1H2,(H,27,28)(H,29,30)(H2,15,19,20)(H2,21,22,23)(H2,24,25,26)(H3,11,13,14,18)/t3-,4-,6-,9-/m1/s1
• InChIKey: IZNYESBVRGWINY-DXTOWSMRSA-N
• SMILES:
  CACTVS 3.385: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](N[P](O)(=O)O[P](O)(O)=O)[C@H]3O
  OpenEye OEToolkits 2.0.7: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
  OpenEye OEToolkits 2.0.7: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
  CACTVS 3.385: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](N[P](O)(=O)O[P](O)(O)=O)[CH]3O
• Formula: C10 H19 N6 O19 P5
• Name: Non-hydrolasable alarmone analogue;
  ~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]-phosphonooxy-phosphonamidic acid
• PDB chain: 7ohg Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ohg Structure of Thermus thermophilus Rel bound to the non-hydrolasable alarmone analogue
• Resolution: 2.507 Å
• Binding residue (original residue number in PDB): R43 R44 N150 T153
• Binding residue (residue number reindexed from 1): R39 R40 N146 T149
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0015969 guanosine tetraphosphate metabolic process

External links

• PDB: RCSB:7ohg, PDBe:7ohg, PDBj:7ohg
• PDBsum: 7ohg
• UniProt: Q5SHL3