2024-10-12_00000017
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ligand
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7HIP
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-0188485-02(CHIKV_MacB-x2346);
X-ray diffraction 1.41Å
Protein #1
163 residues (100% resolved)
Raw Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Canonical Sequence ...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
Non polymer #2
A1BCJ
InChI=1S/C16H14BrN3O2/c1-11(12-5-7-13(17)8-6-12)16-18-14(19-22-16)10-20-9-3-2-4-15(20)21/h2-9,11H,10H2,1H3/t11-/m1/s1
InChI=1S/C16H14BrN3O2/c1-11(12-5-7-13(17)8-6-12)16-18-14(19-22-16)10-20-9-3-2-4-15(20)21/h2-9,11H,10H2,1H3/t11-/m1/s1
SMILES: C[C@@H](c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O
C[C@@H](c1ccc(cc1)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
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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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