Structure of PDB 7nqe Chain A Binding Site BS01

Receptor Information

>7nqe Chain A (length=218) Species: 1545835 (Marinitoga sp. 1137)

PSQNAIKRFMTLFSGREDVFSIQYEGGYRPIRRPLNFQDIKNHFSGKKTL
GIYLLKKNDTVKFAAYDIDIKKHYLNREDKFVYEENSKKVAKRLSRELNL
ENITHYFEFTGNRGYHIWIFFDIPVSAYKIKYIMEKILDRIELEEGIDVE
IFPKQTSLNGGLGNLIKVPLGVHKKTGKKCLFVDNDFNVIENQIEFLNNI
KENKATEINKLFREIFNE

Ligand information

• Ligand ID: DGT
• InChI: InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
• InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
• Formula: C10 H16 N5 O13 P3
• Name: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL477486
• DrugBank: DB02181
• ZINC: ZINC000008215755
• PDB chain: 7nqe Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nqe Molecular basis for the initiation of DNA primer synthesis.
• Resolution: 1.28 Å
• Binding residue (original residue number in PDB): Y138 D177 D179 T220 N222 R223 H226 F262 L275 K277 H283
• Binding residue (residue number reindexed from 1): Y28 D67 D69 T110 N112 R113 H116 F152 L165 K167 H173
• Annotation score: 4

External links

• PDB: RCSB:7nqe, PDBe:7nqe, PDBj:7nqe
• PDBsum: 7nqe
• PubMed: 35508653
• UniProt: H2J4R1