2024-05-25_00000042
|
ligand
|
7H7P
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z32968340 (CHIKV_MacB-x0926);
X-ray diffraction 1.43Å
Protein #1
163 residues (100% resolved)
Raw Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Canonical Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Non polymer #2
A1AQA
InChI=1S/C11H15N3O/c1-9-4-2-3-7-14(9)11(15)10-8-12-5-6-13-10/h5-6,8-9H,2-4,7H2,1H3/t9-/m0/s1
InChI=1S/C11H15N3O/c1-9-4-2-3-7-14(9)11(15)10-8-12-5-6-13-10/h5-6,8-9H,2-4,7H2,1H3/t9-/m0/s1
SMILES: C[C@H]1CCCCN1C(=O)c2cnccn2
C[C@H]1CCCCN1C(=O)c2cnccn2
Non polymer #3
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #4
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
Non polymer #5
TRS
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1
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
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
Biounit #3
monomer
Download coordinates
Biounit #4
monomer
Download coordinates
Tube
Model
Reference
100%