2026-09-12_00000020
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ligand
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14AD
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7534232254;
X-ray diffraction 1.01Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1CKL
InChI=1S/C16H14N4O3/c21-13(22)8-12(10-4-2-1-3-5-10)20-16(23)14-11-6-7-17-15(11)19-9-18-14/h1-7,9,12H,8H2,(H,20,23)(H,21,22)(H,17,18,19)/t12-/m0/s1
InChI=1S/C16H14N4O3/c21-13(22)8-12(10-4-2-1-3-5-10)20-16(23)14-11-6-7-17-15(11)19-9-18-14/h1-7,9,12H,8H2,(H,20,23)(H,21,22)(H,17,18,19)/t12-/m0/s1
SMILES: c1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
c1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
Non polymer #3
A1DBT
InChI=1S/C16H14N4O3/c21-13(22)8-12(10-4-2-1-3-5-10)20-16(23)14-11-6-7-17-15(11)19-9-18-14/h1-7,9,12H,8H2,(H,20,23)(H,21,22)(H,17,18,19)/t12-/m1/s1
InChI=1S/C16H14N4O3/c21-13(22)8-12(10-4-2-1-3-5-10)20-16(23)14-11-6-7-17-15(11)19-9-18-14/h1-7,9,12H,8H2,(H,20,23)(H,21,22)(H,17,18,19)/t12-/m1/s1
SMILES: c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
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
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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