Structure of PDB 8t3x Chain A Binding Site BS03

Receptor Information

>8t3x Chain A (length=748) Species: 311400 (Thermococcus kodakarensis)

MILDTDYITEDGKPVIRIFKKENGEFKIEYDRTFEPYFYALLKDDSAIEE
VKKITAERHGTVVTVKRVEKVQKKFLGRPVEVWKLYFTHPQDVPAIRDRI
RAHPAVVDIYEYDIPFAKRYLIDKGLIPMEGDEELTMLAFAIATLYHEGE
EFAEGPILMISYADEEGARVITWKNVDLPYVDVVSTEREMIKRFLRVVKE
KDPDVLITYNGDNFDFAYLKKRCEKLGINFALGRDGSEPKIQRMGDRFAV
EVKGRIHFDLYPVIRRTINLPTYTLEAVYEAVFGKPKEKVYAEEIAQAWE
TGEGLERVARYSMEDAKVTYELGKEFLPMEAQLSRLVGHPLWDVSRSSTG
NLVEWYLLRKAYERNELAPNKPDEREYERRLRESYAGGYVKEPEKGLWEN
IVYLDFRSLYPSIIITHNVSPDTLNREGCKEYDVAPQVGHRFCKDFPGFI
PSLLGDLLEERQKIKRKMKATVDLLEKKLLDYRQRRIKILASGYYGYYGY
ARARWYCKECAESVTAWGRQYIETTIREIEEKFGFKVLYADTDGFFAPIH
GADAETVKKKAKEFLDYINAKLPGLLELEYEGFYKRGFFVTKKKYAVIDE
EDKITTGGLEIVRRGWSEIAKETQARVLEALLKDGDVEKAVRIVKEVTEK
LSKYEVPPEKLVIHEQITRDLRDYKATGPHVAVAKRLAARGVKIRPGTVI
SYIVLKGSGRIGDRAISFDEFDPAKHKYDAEYYIENQVLPPVERILRA

Ligand information

• Ligand ID: 9O7
• InChI: InChI=1S/C9H14N5O12P3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-23-9)24-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,6,9,15H,1H2,(H,19,20)(H,21,22)(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
• InChIKey: AWDFERYZHFHVNT-AFEQZKEHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)C3C(C(CO3)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]3O
  OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](CO3)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3O
• Formula: C9 H14 N5 O12 P3
• Name: [(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
• PDB chain: 8t3x Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8t3x Directed Evolution of a Highly Efficient TNA Polymerase Achieved by Homologous Recombination
• Resolution: 2.73 Å
• Binding residue (original residue number in PDB): S408 Y410 R461 K488 S492 Y495 D543
• Binding residue (residue number reindexed from 1): S408 Y410 R461 K488 S492 Y495 D543
• Annotation score: 1

External links

• PDB: RCSB:8t3x, PDBe:8t3x, PDBj:8t3x
• PDBsum: 8t3x
• UniProt: D0VWU9