2024-10-12_00000015
|
ligand
|
7HIN
Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188476-02 (CHIKV_MacB-x2343);
X-ray diffraction 1.42Å
Protein #1
163 residues (100% resolved)
Raw Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Canonical Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Non polymer #2
A1BCH
InChI=1S/C16H13BrFN3O2/c1-10(11-5-6-12(17)13(18)8-11)16-19-14(20-23-16)9-21-7-3-2-4-15(21)22/h2-8,10H,9H2,1H3/t10-/m1/s1
InChI=1S/C16H13BrFN3O2/c1-10(11-5-6-12(17)13(18)8-11)16-19-14(20-23-16)9-21-7-3-2-4-15(21)22/h2-8,10H,9H2,1H3/t10-/m1/s1
SMILES: C[C@@H](c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC=CC3=O
C[C@@H](c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC=CC3=O
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%