2024-05-25_00000070|ligand|7H8H

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z89269461 (CHIKV_MacB-x1188); X-ray diffraction 1.44Å

Protein #1 163 residues (100% resolved)

Raw Sequence ...

GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT

Canonical Sequence ...

GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT

Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

Non polymer #4 TRS

InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

SMILES: C(C(CO)(CO)[NH3+])O

C(C(CO)(CO)[NH3+])O

Non polymer #5 W3Y

InChI=1S/C10H9ClN2O2/c1-6-9(14)12-10(15)13(6)8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,14,15)/t6-/m0/s1

SMILES: C[C@H]1C(=O)NC(=O)N1c2ccc(cc2)Cl

C[C@H]1C(=O)NC(=O)N1c2ccc(cc2)Cl

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference