2024-10-12_00000013
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ligand
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7HIL
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-0188488-01 (CHIKV_MacB-x2129);
X-ray diffraction 1.65Å
Protein #1
163 residues (100% resolved)
Raw Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Canonical Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Non polymer #2
A1BCF
InChI=1S/C12H14N4O2S/c1-3-16-11(17)5-4-9(14-16)12(18)15(2)8-10-13-6-7-19-10/h4-7H,3,8H2,1-2H3
InChI=1S/C12H14N4O2S/c1-3-16-11(17)5-4-9(14-16)12(18)15(2)8-10-13-6-7-19-10/h4-7H,3,8H2,1-2H3
SMILES: CCN1C(=O)C=CC(=N1)C(=O)N(C)Cc2nccs2
CCN1C(=O)C=CC(=N1)C(=O)N(C)Cc2nccs2
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
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Biounit #2
monomer
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Biounit #3
monomer
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Biounit #4
monomer
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