2024-02-10_00000063
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ligand
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8GES
R. hominis 2 beta-glucuronidase bound to UNC10201652-glucuronide;
X-ray diffraction 2.70Å
Protein #1
756 residues (85% resolved)
Raw Sequence ...
MREVINFNTKWAFTKEATEVPKEMPEKWYWVTLPHSWNEIDGQDGGNDYYRGTCYYAKQLKKSELPEADCYYLELRGANASADVYVNGKAVAHHDGGYSTWRVDITKELTEEENLIVIAVENGVNDRVYPQNADFTFYGGLYRDVNIIAVNKSHFDLDYYGGPGIKVTPEIKGADASVEVEVFLTNAAADQKLVYTVKDAEGKEVAKTETAAGETKAVLSIPAVHLWNGKKDPYLYTAEVALVSGEEAVDAVSTRFGCRTFEIDPERGFILNGEEYPLRGVSRHQDRWGIGNALLPEHHREDIDLICELGATTIRLAHYQHDQYFYDLCDERGLVIWAEIPYISSHMPNGRENTISQMKELVVQNYNHPSIVVWGLSNEITMAGSSDEDLLENHRILNDMVHEMDHTRLTTIAVVSMCDIHDPYIQIPDVISYNHYFGWYGGDVSMNGPWMDNFHKEFPNIPLGMSEYGCEALNWHTSDPKQGDYTEEYQAYYHEEMIKQLFTRKYIWATHVWNMFDFGADARNEGGENGQNHKGLVTFDRKYKKDSFYAYKAWLSDEPFVHLCGKRYVDRVEDTTKVTVYSNLPEVELFVNGKSAGKLQAEDHFFHFEVPNVGESTLVAVAGEYKDESHIRKVDTFNEEYSLKESGAILNWFDITEPEGYYSLNDRLSDIMKSEEGKALFMGLMSKVAAGMSQGNEKNDGNPAAGAMANPKMLEMLGGFTVIRMINLMGAAGPAVEWKKEDLLGLNAQLNKIKRV
Canonical Sequence ...
MREVINFNTKWAFTKEATEVPKEMPEKWYWVTLPHSWNEIDGQDGGNDYYRGTCYYAKQLKKSELPEADCYYLELRGANASADVYVNGKAVAHHDGGYSTWRVDITKELTEEENLIVIAVENGVNDRVYPQNADFTFYGGLYRDVNIIAVNKSHFDLDYYGGPGIKVTPEIKGADASVEVEVFLTNAAADQKLVYTVKDAEGKEVAKTETAAGETKAVLSIPAVHLWNGKKDPYLYTAEVALVSGEEAVDAVSTRFGCRTFEIDPERGFILNGEEYPLRGVSRHQDRWGIGNALLPEHHREDIDLICELGATTIRLAHYQHDQYFYDLCDERGLVIWAEIPYISSHMPNGRENTISQMKELVVQNYNHPSIVVWGLSNEITMAGSSDEDLLENHRILNDMVHEMDHTRLTTIAVVSMCDIHDPYIQIPDVISYNHYFGWYGGDVSMNGPWMDNFHKEFPNIPLGMSEYGCEALNWHTSDPKQGDYTEEYQAYYHEEMIKQLFTRKYIWATHVWNMFDFGADARNEGGENGQNHKGLVTFDRKYKKDSFYAYKAWLSDEPFVHLCGKRYVDRVEDTTKVTVYSNLPEVELFVNGKSAGKLQAEDHFFHFEVPNVGESTLVAVAGEYKDESHIRKVDTFNEEYSLKESGAILNWFDITEPEGYYSLNDRLSDIMKSEEGKALFMGLMSKVAAGMSQGNEKNDGNPAAGAMANPKMLEMLGGFTVIRMINLMGAAGPAVEWKKEDLLGLNAQLNKIKRV
Non polymer #2
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 #3
I9G
InChI=1S/C26H33N7O7S/c34-17-18(35)20(26(37)38)40-25(19(17)36)33-7-5-31(6-8-33)23-21-16(28-30-29-23)15-13-3-1-2-4-14(13)22(27-24(15)41-21)32-9-11-39-12-10-32/h17-20,25,34-36H,1-12H2,(H,37,38)/t17-,18-,19+,20-,25+/m0/s1
InChI=1S/C26H33N7O7S/c34-17-18(35)20(26(37)38)40-25(19(17)36)33-7-5-31(6-8-33)23-21-16(28-30-29-23)15-13-3-1-2-4-14(13)22(27-24(15)41-21)32-9-11-39-12-10-32/h17-20,25,34-36H,1-12H2,(H,37,38)/t17-,18-,19+,20-,25+/m0/s1
SMILES: C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1
C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1
Biounit #1
homo-dimer
Download coordinates
Biounit #2
homo-dimer
Download coordinates
Tube
Model
Reference
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