Structure of PDB 8suy Chain B Binding Site BS01

Receptor Information

>8suy Chain B (length=145) Species: 9606 (Homo sapiens)

LLKALRSDSYVELSQYRDQHFRGDNEEQEKLLKKSCTLYVGNLSFYTTEE
QIYELFSKSGDIKKIIMGLDKMKKTACGFCFVEYYSRADAENAMRYINGT
RLDDRIIRTDWDAGFKEGRQYGRGRSGGQVRDEYRQDYDAGRGGY

Ligand information

• Ligand ID: M7G
• InChI: InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
• InChIKey: SBASPRRECYVBRF-KQYNXXCUSA-O
• SMILES:
  OpenEye OEToolkits 2.0.7: C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
  ACDLabs 12.01: O=P(O)(O)OP(=O)(O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC3=O)C(O)C1O
  OpenEye OEToolkits 2.0.7: C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.385: C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
  CACTVS 3.385: C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13
• Formula: C11 H18 N5 O11 P2
• Name: 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
• DrugBank: DB01960
• ZINC: ZINC000013548083
• PDB chain: 8suy Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8suy Cryo-EM structure of the CBC-ALYREF complex
• Resolution: 3.38 Å
• Binding residue (original residue number in PDB): Y20 Y43 D116 R123 R127 V134
• Binding residue (residue number reindexed from 1): Y16 Y39 D112 R119 R123 V130
• Annotation score: 1

External links

• PDB: RCSB:8suy, PDBe:8suy, PDBj:8suy
• PDBsum: 8suy
• UniProt: P52298|NCBP2_HUMAN Nuclear cap-binding protein subunit 2 (Gene Name=NCBP2)