2024-03-16_00000024
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ligand
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8GET
R. hominis 2 beta-glucuronidase bound to norquetiapine-glucuronide;
X-ray diffraction 2.90Å
Protein #1
757 residues (87% resolved)
Raw Sequence ...
MREVINFNTKWAFTKEATEVPKEMPEKWYWVTLPHSWNEIDGQDGGNDYYRGTCYYAKQLKKSELPEADCYYLELRGANASADVYVNGKAVAHHDGGYSTWRVDITKELTEEENLIVIAVENGVNDRVYPQNADFTFYGGLYRDVNIIAVNKSHFDLDYYGGPGIKVTPEIKGADASVEVEVFLTNAAADQKLVYTVKDAEGKEVAKTETAAGETKAVLSIPAVHLWNGKKDPYLYTAEVALVSGEEAVDAVSTRFGCRTFEIDPERGFILNGEEYPLRGVSRHQDRWGIGNALLPEHHREDIDLICELGATTIRLAHYQHDQYFYDLCDERGLVIWAEIPYISSHMPNGRENTISQMKELVVQNYNHPSIVVWGLSNEITMAGSSDEDLLENHRILNDMVHEMDHTRLTTIAVVSMCDIHDPYIQIPDVISYNHYFGWYGGDVSMNGPWMDNFHKEFPNIPLGMSEYGCEALNWHTSDPKQGDYTEEYQAYYHEEMIKQLFTRKYIWATHVWNMFDFGADARNEGGENGQNHKGLVTFDRKYKKDSFYAYKAWLSDEPFVHLCGKRYVDRVEDTTKVTVYSNLPEVELFVNGKSAGKLQAEDHFFHFEVPNVGESTLVAVAGEYKDESHIRKVDTFNEEYSLKESGAILNWFDITEPEGYYSLNDRLSDIMKSEEGKALFMGLMSKVAAGMSQGNEKNDGNPAAGAMANPKMLEMLGGFTVIRMINLMGAAGPKVEWKKEDLLGLNAQLNKIKRVD
Canonical Sequence ...
MREVINFNTKWAFTKEATEVPKEMPEKWYWVTLPHSWNEIDGQDGGNDYYRGTCYYAKQLKKSELPEADCYYLELRGANASADVYVNGKAVAHHDGGYSTWRVDITKELTEEENLIVIAVENGVNDRVYPQNADFTFYGGLYRDVNIIAVNKSHFDLDYYGGPGIKVTPEIKGADASVEVEVFLTNAAADQKLVYTVKDAEGKEVAKTETAAGETKAVLSIPAVHLWNGKKDPYLYTAEVALVSGEEAVDAVSTRFGCRTFEIDPERGFILNGEEYPLRGVSRHQDRWGIGNALLPEHHREDIDLICELGATTIRLAHYQHDQYFYDLCDERGLVIWAEIPYISSHMPNGRENTISQMKELVVQNYNHPSIVVWGLSNEITMAGSSDEDLLENHRILNDMVHEMDHTRLTTIAVVSMCDIHDPYIQIPDVISYNHYFGWYGGDVSMNGPWMDNFHKEFPNIPLGMSEYGCEALNWHTSDPKQGDYTEEYQAYYHEEMIKQLFTRKYIWATHVWNMFDFGADARNEGGENGQNHKGLVTFDRKYKKDSFYAYKAWLSDEPFVHLCGKRYVDRVEDTTKVTVYSNLPEVELFVNGKSAGKLQAEDHFFHFEVPNVGESTLVAVAGEYKDESHIRKVDTFNEEYSLKESGAILNWFDITEPEGYYSLNDRLSDIMKSEEGKALFMGLMSKVAAGMSQGNEKNDGNPAAGAMANPKMLEMLGGFTVIRMINLMGAAGPKVEWKKEDLLGLNAQLNKIKRVD
Non polymer #2
BDP
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
Non polymer #3
FMN
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
SMILES: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
Non polymer #4
ZG5
InChI=1S/C23H25N3O6S/c27-17-18(28)20(23(30)31)32-22(19(17)29)26-11-9-25(10-12-26)21-13-5-1-3-7-15(13)33-16-8-4-2-6-14(16)24-21/h1-8,17-20,22,27-29H,9-12H2,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
InChI=1S/C23H25N3O6S/c27-17-18(28)20(23(30)31)32-22(19(17)29)26-11-9-25(10-12-26)21-13-5-1-3-7-15(13)33-16-8-4-2-6-14(16)24-21/h1-8,17-20,22,27-29H,9-12H2,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
SMILES: c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
Biounit #1
homo-dimer
Download coordinates
Biounit #2
homo-dimer
Download coordinates
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Model
Reference
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