Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82467 | Target Info | |||
| Target Name | ATPase family AAA domain containing 2 (ATAD2) | ||||
| Synonyms | PRO2000; L16; ATPase family AAA domain-containing protein 2; ANCCA; AAA nuclear coregulator cancer-associated protein | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | ATAD2 | ||||
| Biochemical Class | Acid anhydride hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Fragment-Based Screening of the Bromodomain of ATAD2 | PDB:4TZ2 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 ALRDTAYAII 1089 KEELDEDFEQ1099 LCEEIQESR
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| Ligand Name: Deoxythymidine | Ligand Info | |||||
| Structure Description | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with thymidine | PDB:4QSV | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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| Ligand Name: Thymine | Ligand Info | |||||
| Structure Description | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with thymine | PDB:4QSU | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TDR or .TDR2 or .TDR3 or :3TDR;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID26155854C60 | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 5-5- methoxypyridin-3-yl-3-methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7- naphthyridin-2-one | PDB:5A5R | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [3] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NP8 or .NP82 or .NP83 or :3NP8;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [4-(Cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | Ligand Info | |||||
| Structure Description | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13475a | PDB:5R4V | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [4] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMM or .JMM2 or .JMM3 or :3JMM;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1047 or .A:1050 or .A:1060 or .A:1063 or .A:1064 or .A:1074 or .A:1086 or .A:1089 or .A:1090 or .A:1093 or .A:1094 or .A:1095 or .A:1098 or .A:1102; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL1008
3.626
PHE1009
3.609
VAL1013
4.010
GLU1017
3.242
VAL1018
3.630
TYR1021
3.839
LYS1047
2.992
LEU1050
3.839
ALA1060
4.342
TYR1063
3.677
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| Ligand Name: 4-acetyl-N-ethylpiperazine-1-carboxamide | Ligand Info | |||||
| Structure Description | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13413a | PDB:5R4X | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [5] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K3D or .K3D2 or .K3D3 or :3K3D;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF826 | PDB:5QXN | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [6] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RHG or .RHG2 or .RHG3 or :3RHG;style chemicals stick;color identity;select .A:998 or .A:1001 or .A:1002 or .A:1010 or .A:1011 or .A:1020 or .A:1024 or .A:1031 or .A:1032 or .A:1035 or .A:1046 or .A:1047 or .A:1050 or .A:1062 or .A:1063 or .A:1064 or .A:1065 or .A:1066 or .A:1068 or .A:1071 or .A:1086 or .A:1089 or .A:1093 or .A:1098 or .A:1102; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS998
4.194
ALA1001
2.746
ILE1002
3.762
THR1010
3.606
LYS1011
4.937
ASP1020
4.663
VAL1024
3.350
LEU1031
3.189
SER1032
2.985
ILE1035
3.228
VAL1046
3.193
LYS1047
3.306
LEU1050
3.892
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| Ligand Name: methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with TCJ732 | PDB:5QXP | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [7] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RH4 or .RH42 or .RH43 or :3RH4;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC578 | PDB:5QXJ | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [8] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RGV or .RGV2 or .RGV3 or :3RGV;style chemicals stick;color identity;select .A:1046 or .A:1047 or .A:1050 or .A:1086 or .A:1089 or .A:1090 or .A:1093 or .A:1094 or .A:1095 or .A:1098 or .A:1102; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(3-acetamidophenyl)-2-methoxyacetamide | Ligand Info | |||||
| Structure Description | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13605a | PDB:5R4Z | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [9] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GWA or .GWA2 or .GWA3 or :3GWA;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF848 | PDB:5QXO | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [10] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RH7 or .RH72 or .RH73 or :3RH7;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl 4-[(trifluoroacetyl)amino]benzoate | Ligand Info | |||||
| Structure Description | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13501a | PDB:5R4W | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [11] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RWP or .RWP2 or .RWP3 or :3RWP;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2S)-2-morpholin-4-ylpropyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the bromodomain of human ATAD2 in complex with Compound 49 | PDB:5EPB | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [12] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5QW or .5QW2 or .5QW3 or :35QW;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1073 or .A:1074 or .A:1077; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2S,3aS,6aS)-2-(2-hydroxyethyl)-6a-(hydroxymethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-cyclobutylmethanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF789 | PDB:5QXM | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [13] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RHJ or .RHJ2 or .RHJ3 or :3RHJ;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2~{r})-1-[(4-Ethanoyl-1,3-Thiazol-2-Yl)amino]-1-Oxidanylidene-Propan-2-Yl]azanium | Ligand Info | |||||
| Structure Description | Crystal structure of the bromodomain of human ATAD2 in complex with Compound A12 | PDB:5F36 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5UE or .5UE2 or .5UE3 or :35UE;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with JKH93A | PDB:5QXY | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [15] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RK7 or .RK72 or .RK73 or :3RK7;style chemicals stick;color identity;select .A:991 or .A:994 or .A:995 or .A:998 or .A:1035; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with JKH47 | PDB:5QXT | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [16] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJ7 or .RJ72 or .RJ73 or :3RJ7;style chemicals stick;color identity;select .A:997 or .A:998 or .A:1001 or .A:1002 or .A:1010 or .A:1012 or .A:1030 or .A:1031 or .A:1032 or .A:1033 or .A:1035 or .A:1036 or .A:1037 or .A:1040; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with TCJ779 | PDB:5QXQ | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [17] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RHV or .RHV2 or .RHV3 or :3RHV;style chemicals stick;color identity;select .A:1061 or .A:1065 or .A:1072 or .A:1075 or .A:1076 or .A:1079; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF776 | PDB:5QXL | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [18] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RGD or .RGD2 or .RGD3 or :3RGD;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with RZ99 | PDB:5QXX | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [19] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RK1 or .RK12 or .RK13 or :3RK1;style chemicals stick;color identity;select .A:1090 or .A:1091 or .A:1092 or .A:1093 or .A:1094 or .A:1095; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 8 | PDB:6HI5 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVEVPDY1021 VTVIKQPMDL1031 SSVISKIDLH 1041 KYLTVKDYLR1051 DIDLICSNAL1061 EYNPDRDPGD1071 RLIRHRACAL1081 RDTAYAIIKE 1091 ELDEDFEQLC1101 EEIQESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G6E or .G6E2 or .G6E3 or :3G6E;style chemicals stick;color identity;select .A:979 or .A:981 or .A:982 or .A:994 or .A:997 or .A:998 or .A:1001 or .A:1002 or .A:1003 or .A:1004 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1013 or .A:1021 or .A:1031 or .A:1032 or .A:1035 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER979
2.725
GLN981
3.390
GLU982
3.787
ARG994
4.905
THR997
4.713
HIS998
2.998
ALA1001
3.210
ILE1002
3.593
ASP1003
4.954
LYS1004
4.795
ARG1007
3.327
VAL1008
3.329
PHE1009
4.644
|
|||||
| Ligand Name: N-(4-acetyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the bromodomain of human ATAD2 in complex with Compound A14 | PDB:5F3A | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [20] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5U9 or .5U92 or .5U93 or :35U9;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with acetyl-lysine | PDB:4QSP | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALY or .ALY2 or .ALY3 or :3ALY;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF852 | PDB:5QXS | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [21] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJ4 or .RJ42 or .RJ43 or :3RJ4;style chemicals stick;color identity;select .A:1008 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074 or .A:1090 or .A:1091 or .A:1092 or .A:1093 or .A:1094 or .A:1095 or .A:1096; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2R,8R,10S)-4,14-dimethyl-6-oxa-5,12,14-triazatetracyclo[6.5.1.01,10.03,7]tetradeca-3(7),4-dien-2-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC587 | PDB:5QXI | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [22] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TQS or .TQS2 or .TQS3 or :3TQS;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-N-(4-acetyl-5-pyridin-3-yl-1,3-thiazol-2-yl)-2-aminopropanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 9 | PDB:6HI6 | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDEVPD1020 YVTVIKQPMD1030 LSSVISKIDL 1040 HKYLTVKDYL1050 RDIDLICSNA1060 LEYNPDRDPG1070 DRLIRHRACA1080 LRDTAYAIIK 1090 EELDEDFEQL1100 CEEIQESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G5Z or .G5Z2 or .G5Z3 or :3G5Z;style chemicals stick;color identity;select .A:998 or .A:1001 or .A:1002 or .A:1008 or .A:1009 or .A:1010 or .A:1013 or .A:1021 or .A:1031 or .A:1032 or .A:1035 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC587 | PDB:5QXI | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [22] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RGY or .RGY2 or .RGY3 or :3RGY;style chemicals stick;color identity;select .A:1091 or .A:1092 or .A:1093 or .A:1094; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF853 | PDB:5QXZ | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [23] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKG or .RKG2 or .RKG3 or :3RKG;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 6 | PDB:6EPJ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BOH or .BOH2 or .BOH3 or :3BOH;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1046 or .A:1047 or .A:1050 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074 or .A:1086 or .A:1089 or .A:1090 or .A:1093 or .A:1094 or .A:1095 or .A:1098 or .A:1102; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1007
3.653
VAL1008
3.452
PHE1009
3.964
VAL1013
3.979
VAL1018
4.641
TYR1021
4.215
VAL1046
4.343
LYS1047
3.336
LEU1050
3.828
ALA1060
4.018
TYR1063
3.550
ASN1064
2.750
|
|||||
| Ligand Name: (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 12 | PDB:6EPT | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G1E or .G1E2 or .G1E3 or :3G1E;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 12 | PDB:6EPT | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQQ or .BQQ2 or .BQQ3 or :3BQQ;style chemicals stick;color identity;select .A:1061 or .A:1072 or .A:1075 or .A:1076 or .A:1079 or .A:1080 or .A:1083; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with RZ373 | PDB:5QXU | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [24] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJD or .RJD2 or .RJD3 or :3RJD;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF849 | PDB:5QXR | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [25] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RHY or .RHY2 or .RHY3 or :3RHY;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-N-[4-acetyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-aminopropanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 7 | PDB:6HI4 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G5W or .G5W2 or .G5W3 or :3G5W;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(5-Phenyl-4h-1,2,4-Triazol-3-Yl)aniline | Ligand Info | |||||
| Structure Description | Fragment-Based Screening of the Bromodomain of ATAD2 | PDB:4TZ2 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 ALRDTAYAII 1089 KEELDEDFEQ1099 LCEEIQESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39R or .39R2 or .39R3 or :339R;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1011 or .A:1013 or .A:1021 or .A:1029 or .A:1030 or .A:1055 or .A:1056 or .A:1057 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC581 | PDB:5QXK | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [26] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RGM or .RGM2 or .RGM3 or :3RGM;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-[(Phenylsulfonyl)amino]benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of ATAD2A bromodomain complexed with 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoicacid | PDB:4TU4 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [27] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .37N or .37N2 or .37N3 or :337N;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 10 | PDB:6HI7 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G6B or .G6B2 or .G6B3 or :3G6B;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC631 | PDB:5QXV | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [28] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJG or .RJG2 or .RJG3 or :3RJG;style chemicals stick;color identity;select .A:1091 or .A:1092 or .A:1093 or .A:1094; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-N-[4-acetyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 16 | PDB:6HID | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7E or .G7E2 or .G7E3 or :3G7E;style chemicals stick;color identity;select .A:988 or .A:992 or .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1066 or .A:1068 or .A:1070 or .A:1071 or .A:1074 or .A:1092 or .A:1093 or .A:1094 or .A:1097; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU988
2.994
PHE992
3.848
ARG1007
3.414
VAL1008
3.109
PHE1009
4.473
THR1010
4.029
LYS1011
3.526
PRO1012
3.594
VAL1013
3.455
ASP1014
3.688
GLU1017
4.795
VAL1018
4.555
TYR1021
4.316
|
|||||
| Ligand Name: (2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 15 | PDB:6HIC | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7H or .G7H2 or .G7H3 or :3G7H;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1066 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1007
3.108
VAL1008
3.319
PHE1009
4.649
LYS1011
3.734
PRO1012
3.225
VAL1013
3.590
ASP1014
2.796
GLU1017
3.636
VAL1018
3.898
TYR1021
4.285
|
|||||
| Ligand Name: (5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with RZ189 | PDB:5QXW | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [29] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJJ or .RJJ2 or .RJJ3 or :3RJJ;style chemicals stick;color identity;select .A:997 or .A:998 or .A:1001 or .A:1002 or .A:1007 or .A:1010 or .A:1031 or .A:1032 or .A:1035; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 5 | PDB:6EPV | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQT or .BQT2 or .BQT3 or :3BQT;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 2 | PDB:6EPU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQH or .BQH2 or .BQH3 or :3BQH;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1066 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Methyluridine | Ligand Info | |||||
| Structure Description | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 5-methyl uridine | PDB:4QSW | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .38T or .38T2 or .38T3 or :338T;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl 3-Amino-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)benzoate | Ligand Info | |||||
| Structure Description | Crystal structure of ATAD2A bromodomain complexed with methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate | PDB:4TTE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [27] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .36Z or .36Z2 or .36Z3 or :336Z;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-(((3r,4r,5s)-3-((4,4-Difluorocyclohexyl)methoxy)-5-Methoxypiperidin-4-Yl)amino)-3-Methyl-5-(5-Methylpyridin-3-Yl)-1,7-Naphthyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | PDB:5LJ0 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [30] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6XX or .6XX2 or .6XX3 or :36XX;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(azepane-1-sulfonyl)-4-methylphenyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex withN-(3-(azepan-1-ylsulfonyl)-4-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide | PDB:6S57 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [31] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KVT or .KVT2 or .KVT3 or :3KVT;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1029 or .A:1030 or .A:1056 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with RZ201 | PDB:5R4E | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [32] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQP or .RQP2 or .RQP3 or :3RQP;style chemicals stick;color identity;select .A:988 or .A:992 or .A:1092 or .A:1093 or .A:1094 or .A:1097; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone | Ligand Info | |||||
| Structure Description | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13612a | PDB:5R4Y | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [33] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GX4 or .GX42 or .GX43 or :3GX4;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one | Ligand Info | |||||
| Structure Description | Fragment-Based Screening of the Bromodomain of ATAD2 | PDB:4TYL | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39O or .39O2 or .39O3 or :339O;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-[[(3r,4r)-3-[[1,1-Bis(Oxidanylidene)thian-4-Yl]methoxy]piperidin-4-Yl]amino]-3-Methyl-1h-1,7-Naphthyridin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R) -4-(3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)aminopiperidin-3- yloxymethyl)-1-thiane-1,1-dione | PDB:5A82 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [34] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YEJ or .YEJ2 or .YEJ3 or :3YEJ;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC591 | PDB:5QY0 | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [35] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYRTVIKEP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKJ or .RKJ2 or .RKJ3 or :3RKJ;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074 or .A:1091 or .A:1092 or .A:1093 or .A:1094; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 13 | PDB:6HIA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7N or .G7N2 or .G7N3 or :3G7N;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1066 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one | PDB:6HDN | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [36] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZB or .FZB2 or .FZB3 or :3FZB;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1066 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-acetyl-5-(5-aminopyridin-3-yl)-1,3-thiazol-2-yl]-2-amino-2-methylpropanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 11 | PDB:6HI8 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G6W or .G6W2 or .G6W3 or :3G6W;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound UZH-DU32 | PDB:6EPW | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [37] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQ8 or .BQ82 or .BQ83 or :3BQ8;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1015 or .A:1016 or .A:1018 or .A:1021 or .A:1022 or .A:1025 or .A:1026 or .A:1028 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL1008
3.650
PHE1009
4.313
LYS1011
4.182
PRO1012
3.664
VAL1013
3.355
ASP1014
4.190
PRO1015
3.378
ASP1016
3.823
VAL1018
4.689
TYR1021
3.431
VAL1022
3.777
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|||||
| Ligand Name: 3'-Deoxythymidine | Ligand Info | |||||
| Structure Description | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 3'-deoxy thymidine | PDB:4QSX | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [2] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .38S or .38S2 or .38S3 or :338S;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6) | PDB:7Q6U | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [38] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .963 or .9632 or .9633 or :3963;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s)-2,6-Diacetamido-N-Methyl-Hexanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with (2S)-2,6- diacetamido-N-methylhexanamide | PDB:5A5N | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8WS or .8WS2 or .8WS3 or :38WS;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1020 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14) | PDB:7Q6V | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [38] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .95O or .95O2 or .95O3 or :395O;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of the bromodomain of ATAD2 with triazolopyridazine (cpd 22) | PDB:7Q6W | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [38] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93L or .93L2 or .93L3 or :393L;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methyl-8-[(Piperidin-4-Yl)amino]-1,2-Dihydro-1,7-Naphthyridin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 3-methyl- 8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one hydrochloride | PDB:5A5Q | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [3] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6XC or .6XC2 or .6XC3 or :36XC;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-2-pyrrolidinone | Ligand Info | |||||
| Structure Description | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with N-Methyl-2-pyrrolidone (NMP) | PDB:4QSS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MB3 or .MB32 or .MB33 or :3MB3;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)-2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetamide | PDB:6S56 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [31] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KVZ or .KVZ2 or .KVZ3 or :3KVZ;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1021 or .A:1029 or .A:1030 or .A:1056 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r,4r)-3-(Cyclohexylmethoxy)piperidin-4-Yl]amino}-3-Methyl-1,2-Dihydro-1,7-Naphthyridin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 8-(3R,4R) -3-(cyclohexylmethoxy)piperidin-4-yl-amino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one | PDB:5A81 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [34] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .78J or .78J2 or .78J3 or :378J;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 14 | PDB:6HIB | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G6Z or .G6Z2 or .G6Z3 or :3G6Z;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-{[2-(Dimethylamino)ethyl]amino}-3-Methyl-1,2-Dihydroquinolin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 8-2-(dimethylamino)ethylamino-3-methyl-1,2-dihydroquinolin-2-one | PDB:5A5P | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [3] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JTF or .JTF2 or .JTF3 or :3JTF;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methyl-1,2-dihydroquinolin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 3-methyl- 1,2-dihydroquinolin-2-one | PDB:5A5O | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [3] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J5I or .J5I2 or .J5I3 or :3J5I;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of the bromodomain of ATAD2 with AZ13824374 | PDB:7Q6T | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [38] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .96L or .96L2 or .96L3 or :396L;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1010 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 17 | PDB:6HIE | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7Q or .G7Q2 or .G7Q3 or :3G7Q;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound UZH-DS15 | PDB:6EPR | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [39] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQE or .BQE2 or .BQE3 or :3BQE;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-2-quinolone | Ligand Info | |||||
| Structure Description | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 1-methylquinolin 2-one | PDB:4QST | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [2] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .12Q or .12Q2 or .12Q3 or :312Q;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound UZH-DQ41 | PDB:6EPS | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [40] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQK or .BQK2 or .BQK3 or :3BQK;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1066 or .A:1068 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-[[(3r,4r)-3-[[1,1-Bis(Oxidanylidene)thian-4-Yl]methoxy]piperidin-4-Yl]amino]-3-Methyl-5-(5-Methylpyridin-3-Yl)-1h-Quinolin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione | PDB:5A83 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [34] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YD3 or .YD32 or .YD33 or :3YD3;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with N-(4-bromo-3-((3-methylpiperidin-1-yl)sulfonyl)phenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide | PDB:6S55 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [31] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KW5 or .KW52 or .KW53 or :3KW5;style chemicals stick;color identity;select .A:1007 or .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1029 or .A:1030 or .A:1056 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one | Ligand Info | |||||
| Structure Description | Structure of human ATAD2 bromodomain bound to fragment inhibitor | PDB:4TZ8 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39U or .39U2 or .39U3 or :339U;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1011 or .A:1012 or .A:1013 or .A:1018 or .A:1021 or .A:1029 or .A:1030 or .A:1060 or .A:1063 or .A:1064 or .A:1074; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 4 | PDB:6HI3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7B or .G7B2 or .G7B3 or :3G7B;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1018 or .A:1021 or .A:1059 or .A:1060 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human ATAD2 bromodomain in complex with 8-(((1R,2R,3R,5S)-2-(2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one | PDB:6HDO | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [36] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZH or .FZH2 or .FZH3 or :3FZH;style chemicals stick;color identity;select .A:1008 or .A:1013 or .A:1014 or .A:1017 or .A:1018 or .A:1021 or .A:1060 or .A:1063 or .A:1064 or .A:1068 or .A:1070 or .A:1071 or .A:1073 or .A:1074 or .A:1077; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide | Ligand Info | |||||
| Structure Description | The ATAD2 bromodomain in complex with compound 3 | PDB:6EPX | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [14] |
| PDB Sequence |
SMQEEDTFRE
988 LRIFLRNVTH998 RLAIDKRFRV1008 FTKPVDPDEV1018 PDYVTVIKQP1028 MDLSSVISKI 1038 DLHKYLTVKD1048 YLRDIDLICS1058 NALEYNPDRD1068 PGDRLIRHRA1078 CALRDTAYAI 1088 IKEELDEDFE1098 QLCEEIQESR1108
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQW or .BQW2 or .BQW3 or :3BQW;style chemicals stick;color identity;select .A:1008 or .A:1009 or .A:1013 or .A:1018 or .A:1021 or .A:1057 or .A:1059 or .A:1060 or .A:1061 or .A:1063 or .A:1064 or .A:1070 or .A:1071 or .A:1074 or .A:1076 or .A:1079 or .A:1082 or .A:1083; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Fragment-based screening of the bromodomain of ATAD2. J Med Chem. 2014 Nov 26;57(22):9687-92. | ||||
| REF 2 | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain. doi:10.1039/C4MD00237G. | ||||
| REF 3 | Fragment-Based Discovery of Low-Micromolar ATAD2 Bromodomain Inhibitors. J Med Chem. 2015 Jul 23;58(14):5649-73. | ||||
| REF 4 | XChem fragment screen | ||||
| REF 5 | XChem fragment screen | ||||
| REF 6 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 7 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 8 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 9 | XChem fragment screen | ||||
| REF 10 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 11 | XChem fragment screen | ||||
| REF 12 | Crystal structure of the bromodomain of human ATAD2 in complex with Compound 49 | ||||
| REF 13 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 14 | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. ACS Med Chem Lett. 2020 Jun 30;11(8):1573-1580. | ||||
| REF 15 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 16 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 17 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 18 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 19 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 20 | Crystal structure of the bromodomain of human ATAD2 in complex with Compound A14 | ||||
| REF 21 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 22 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 23 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 24 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 25 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 26 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 27 | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2. Biochem J. 2015 Mar 1;466(2):337-46. | ||||
| REF 28 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 29 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 30 | A Chemical Probe for the ATAD2 Bromodomain. Angew Chem Int Ed Engl. 2016 Sep 12;55(38):11382-6. | ||||
| REF 31 | A Qualified Success: Discovery of a New Series of ATAD2 Bromodomain Inhibitors with a Novel Binding Mode Using High-Throughput Screening and Hit Qualification. J Med Chem. 2019 Aug 22;62(16):7506-7525. | ||||
| REF 32 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 33 | XChem fragment screen | ||||
| REF 34 | Structure-Based Optimization of Naphthyridones into Potent ATAD2 Bromodomain Inhibitors. J Med Chem. 2015 Aug 13;58(15):6151-78. | ||||
| REF 35 | PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening | ||||
| REF 36 | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors. J Med Chem. 2018 Sep 27;61(18):8321-8336. | ||||
| REF 37 | Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers | ||||
| REF 38 | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models. J Med Chem. 2022 Feb 24;65(4):3306-3331. | ||||
| REF 39 | Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers | ||||
| REF 40 | Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers | ||||
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