2024-05-11_00000046
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ligand
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7H09
Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0011177-001;
X-ray diffraction 1.39Å
Protein #1
170 residues (99% resolved)
Raw Sequence ...
GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE
Canonical Sequence ...
GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE
Non polymer #2
A1AL6
InChI=1S/C22H21N9O2/c1-11(2)19(14-4-5-17-22(27-14)29-18(32)9-33-17)30-21-12-6-15(28-20(12)24-10-25-21)13-8-26-31(3)16(13)7-23/h4-6,8,10-11,19H,9H2,1-3H3,(H,27,29,32)(H2,24,25,28,30)/t19-/m0/s1
InChI=1S/C22H21N9O2/c1-11(2)19(14-4-5-17-22(27-14)29-18(32)9-33-17)30-21-12-6-15(28-20(12)24-10-25-21)13-8-26-31(3)16(13)7-23/h4-6,8,10-11,19H,9H2,1-3H3,(H,27,29,32)(H2,24,25,28,30)/t19-/m0/s1
SMILES: CC(C)[C@@H](c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
CC(C)[C@@H](c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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