2024-05-25_00000021
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ligand
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7H74
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z184825330 (CHIKV_MacB-x0522);
X-ray diffraction 1.41Å
Protein #1
163 residues (100% resolved)
Raw Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Canonical Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Non polymer #2
A1AP5
InChI=1S/C10H14N2O2/c1-4-14-9-8(6-5-7-11-9)10(13)12(2)3/h5-7H,4H2,1-3H3
InChI=1S/C10H14N2O2/c1-4-14-9-8(6-5-7-11-9)10(13)12(2)3/h5-7H,4H2,1-3H3
SMILES: CCOc1c(cccn1)C(=O)N(C)C
CCOc1c(cccn1)C(=O)N(C)C
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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