2024-05-11_00000060
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ligand
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7H0N
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011215-001;
X-ray diffraction 1.41Å
Protein #1
170 residues (99% resolved)
Raw Sequence ...
GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE
Canonical Sequence ...
GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE
Non polymer #2
A1AMS
InChI=1S/C26H26N6O2S/c1-16(2)24(18-6-5-17-4-3-9-35(33,34)23(17)10-18)31-26-21-11-22(30-25(21)28-14-29-26)19-7-8-20-12-27-15-32(20)13-19/h5-8,10-16,24H,3-4,9H2,1-2H3,(H2,28,29,30,31)/t24-/m0/s1
InChI=1S/C26H26N6O2S/c1-16(2)24(18-6-5-17-4-3-9-35(33,34)23(17)10-18)31-26-21-11-22(30-25(21)28-14-29-26)19-7-8-20-12-27-15-32(20)13-19/h5-8,10-16,24H,3-4,9H2,1-2H3,(H2,28,29,30,31)/t24-/m0/s1
SMILES: CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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