Structure of PDB 7h7m Chain B Binding Site BS01

Receptor Information

>7h7m Chain B (length=163) Species: 37124 (Chikungunya virus)

GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKN
SATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVT
RLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKE
WEKKISEAIQMRT

Ligand information

• Ligand ID: ZV5
• InChI: InChI=1S/C7H11N3O2/c11-5-7(10-6(12)9-5)2-1-3-8-4-7/h8H,1-4H2,(H2,9,10,11,12)/t7-/m1/s1
• InChIKey: PLFDWSDBRBNQLQ-SSDOTTSWSA-N
• SMILES:
  CACTVS 3.385: O=C1NC(=O)[C]2(CCCNC2)N1
  OpenEye OEToolkits 2.0.7: C1CC2(CNC1)C(=O)NC(=O)N2
  OpenEye OEToolkits 2.0.7: C1C[C@@]2(CNC1)C(=O)NC(=O)N2
  ACDLabs 12.01: O=C1NC(=O)NC21CCCNC2
  CACTVS 3.385: O=C1NC(=O)[C@]2(CCCNC2)N1
• Formula: C7 H11 N3 O2
• Name: (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione
• ZINC: ZINC000022014935
• PDB chain: 7h7m Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7h7m Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
• Resolution: 1.49 Å
• Binding residue (original residue number in PDB): K40 W41 P42 E43 C60
• Binding residue (residue number reindexed from 1): K43 W44 P45 E46 C63
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.-
  2.7.7.-
  2.7.7.19: polynucleotide adenylyltransferase.
  2.7.7.48: RNA-directed RNA polymerase.
  3.1.3.84: ADP-ribose 1''-phosphate phosphatase.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.1.74: mRNA 5'-phosphatase.
  3.6.4.13: RNA helicase.

External links

• PDB: RCSB:7h7m, PDBe:7h7m, PDBj:7h7m
• PDBsum: 7h7m
• UniProt: Q8JUX6|POLN_CHIKS Polyprotein P1234