Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T54093 Target Info
Target Name T-box transcription factor T (TBXT)
Synonyms T; Protein T
Target Type Clinical trial Target
Gene Name T
UniProt ID
TBXT_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: N-{4-[(3-Chloro-4-Fluorophenyl)amino]-7-[(3s)-Tetrahydrofuran-3-Yloxy]quinazolin-6-Yl}-4-(Dimethylamino)butanamide Ligand Info
Structure Description Crystal structure of human Brachyury G177D variant in complex with Afatinib PDB:6ZU8
Method X-ray diffraction Resolution 1.95 Å Mutation No [1]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVRMITS
184
HCFPETQFIA
194

VTAYQNEEIT
204
ALKIKYNPFA
214
KAFLHHHHH
Residue
Distance (Å)
LEU91
4.678
ASP93
4.121
PRO120
4.353
SER121
4.485
CYS122
1.685
VAL123
2.954
ASN153
4.939
Residue
Distance (Å)
ARG169
4.611
HIS171
2.935
VAL173
3.620
ARG180
3.838
ILE182
3.424
SER184
4.223
Ligand Name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z48847594 PDB:5QS9
Method X-ray diffraction Resolution 1.43 Å Mutation Yes [2]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Residue
Distance (Å)
LEU91
3.642
ASP93
3.937
SER121
3.404
CYS122
4.876
VAL123
3.274
ILE125
4.306
ARG169
4.951
Residue
Distance (Å)
HIS171
3.566
VAL173
3.880
GLN179
3.677
ARG180
2.787
MET181
4.946
ILE182
3.404
SER184
3.133
Ligand Name: (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z1432018343 PDB:5QS8
Method X-ray diffraction Resolution 1.47 Å Mutation Yes [3]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0G or .O0G2 or .O0G3 or :3O0G;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.335
GLU50
4.695
LEU51
3.698
Residue
Distance (Å)
ARG54
3.920
TYR210
4.053
Ligand Name: 4-(4-Fluorophenyl)piperazine-1-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z198194394 PDB:5QSJ
Method X-ray diffraction Resolution 1.49 Å Mutation Yes [4]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1M or .O1M2 or .O1M3 or :3O1M;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:210; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.491
GLU50
4.003
LEU51
3.837
Residue
Distance (Å)
ARG54
2.768
TYR210
3.234
Ligand Name: 2-(Trifluoromethoxy)benzoic acid Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434778 PDB:5QSA
Method X-ray diffraction Resolution 1.55 Å Mutation Yes [5]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K2P or .K2P2 or .K2P3 or :3K2P;style chemicals stick;color identity;select .A:42 or .A:81 or .A:82 or .A:83 or .A:88 or .A:172 or .A:173 or .A:174 or .A:177 or .A:181 or .A:182 or .A:183; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU42
3.308
GLY81
3.041
LEU82
3.588
ASP83
4.679
TYR88
2.794
ILE172
3.754
Residue
Distance (Å)
VAL173
4.325
ARG174
2.979
ASP177
4.427
MET181
3.520
ILE182
4.819
THR183
3.669
Ligand Name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1899842917 PDB:5QRM
Method X-ray diffraction Resolution 1.55 Å Mutation No [6]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K1A or .K1A2 or .K1A3 or :3K1A;style chemicals stick;color identity;select .A:104 or .A:198 or .A:199 or .A:200 or .A:201 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR104
4.906
TYR198
3.398
GLN199
3.131
Residue
Distance (Å)
ASN200
4.002
GLU201
3.355
THR204
2.998
Ligand Name: Benzyloxyacetic acid Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434906 PDB:5QSK
Method X-ray diffraction Resolution 1.55 Å Mutation Yes [7]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1J or .O1J2 or .O1J3 or :3O1J;style chemicals stick;color identity;select .A:42 or .A:81 or .A:82 or .A:83 or .A:88 or .A:172 or .A:173 or .A:174 or .A:181 or .A:182 or .A:183; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU42
4.065
GLY81
3.724
LEU82
3.486
ASP83
4.497
TYR88
3.387
ILE172
3.415
Residue
Distance (Å)
VAL173
4.702
ARG174
3.514
MET181
3.090
ILE182
4.301
THR183
3.518
Ligand Name: 4-methyl-N-phenylpiperazine-1-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z2856434890 PDB:5QRY
Method X-ray diffraction Resolution 1.58 Å Mutation No [8]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZD or .NZD2 or .NZD3 or :3NZD;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:126 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.964
LEU91
4.181
ILE125
3.725
HIS126
4.897
SER129
3.248
Residue
Distance (Å)
PRO130
3.775
VAL173
4.271
VAL175
3.871
ARG180
3.363
Ligand Name: N-(3-acetylphenyl)morpholine-4-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z274555794 PDB:5QS0
Method X-ray diffraction Resolution 1.60 Å Mutation No [9]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZ4 or .NZ42 or .NZ43 or :3NZ4;style chemicals stick;color identity;select .A:100 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS100
3.286
PRO111
3.441
GLY112
3.159
Residue
Distance (Å)
GLY113
3.160
LYS114
3.986
PRO115
3.510
Ligand Name: N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]ethanamide Ligand Info
Structure Description Crystal Structure of human Brachyury G177D variant in complex with CSC027898502 PDB:7ZK2
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [10]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IU4 or .IU42 or .IU43 or :3IU4;style chemicals stick;color identity;select .A:89 or .A:91 or .A:123 or .A:125 or .A:173 or .A:179 or .A:180 or .A:181 or .A:182; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
3.961
LEU91
3.779
VAL123
4.983
ILE125
3.575
VAL173
3.996
Residue
Distance (Å)
GLN179
4.216
ARG180
2.688
MET181
4.807
ILE182
3.416
Ligand Name: (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1506050651 PDB:5QRO
Method X-ray diffraction Resolution 1.61 Å Mutation No [11]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXJ or .NXJ2 or .NXJ3 or :3NXJ;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:175 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.680
LEU91
3.770
ILE125
3.764
SER129
3.989
Residue
Distance (Å)
PRO130
4.366
VAL175
3.713
ARG180
4.298
Ligand Name: (2,6-Difluorophenyl)(pyrrolidin-1-yl)methanone Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z54226006 PDB:5QRN
Method X-ray diffraction Resolution 1.62 Å Mutation No [12]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NX7 or .NX72 or .NX73 or :3NX7;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.813
LEU91
3.543
ILE125
3.844
SER129
3.935
Residue
Distance (Å)
PRO130
4.193
VAL173
4.215
VAL175
3.761
ARG180
3.961
Ligand Name: N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z300245038 PDB:5QSC
Method X-ray diffraction Resolution 1.62 Å Mutation Yes [13]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0P or .O0P2 or .O0P3 or :3O0P;style chemicals stick;color identity;select .A:41 or .A:42 or .A:48 or .A:50 or .A:51 or .A:54 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU41
3.443
LEU42
3.259
GLU48
3.301
GLU50
3.501
Residue
Distance (Å)
LEU51
3.883
ARG54
2.753
TYR210
3.653
Ligand Name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z275179758 PDB:5QRK
Method X-ray diffraction Resolution 1.63 Å Mutation No [14]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NWV or .NWV2 or .NWV3 or :3NWV;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.738
LEU91
4.031
ILE125
3.522
HIS126
3.285
PRO127
3.486
ASP128
4.868
Residue
Distance (Å)
SER129
3.277
PRO130
4.147
VAL173
4.533
VAL175
4.249
ARG180
4.708
Ligand Name: 3-Benzyloxyaniline Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z933326822 PDB:5QSI
Method X-ray diffraction Resolution 1.64 Å Mutation Yes [15]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1D or .O1D2 or .O1D3 or :3O1D;style chemicals stick;color identity;select .A:41 or .A:42 or .A:81 or .A:181 or .A:183; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU41
2.928
LEU42
3.857
GLY81
4.606
Residue
Distance (Å)
MET181
3.743
THR183
3.759
Ligand Name: N-(4-methyl-1,3-thiazol-2-yl)propanamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z30820160 PDB:5QS4
Method X-ray diffraction Resolution 1.65 Å Mutation No [16]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFP or .JFP2 or .JFP3 or :3JFP;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.457
LEU91
4.516
ILE125
3.745
SER129
3.870
Residue
Distance (Å)
PRO130
4.276
VAL173
4.001
VAL175
3.640
ARG180
4.508
Ligand Name: 5-Methoxybenzo[d]thiazol-2-amine Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1954800564 PDB:5QS1
Method X-ray diffraction Resolution 1.66 Å Mutation No [17]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZ1 or .NZ12 or .NZ13 or :3NZ1;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:159 or .A:160 or .A:161 or .A:166; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU116
4.996
PRO117
3.167
GLN118
3.358
ALA119
3.154
PRO120
4.127
Residue
Distance (Å)
SER121
3.734
MET159
3.327
LEU160
3.556
ASN161
3.233
TYR166
4.208
Ligand Name: [4-(Cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z32327641 PDB:5QS7
Method X-ray diffraction Resolution 1.66 Å Mutation Yes [18]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
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:43 or .A:44 or .A:45 or .A:46 or .A:49 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG43
3.253
VAL44
3.436
GLY45
3.430
Residue
Distance (Å)
LEU46
2.570
SER49
3.336
GLU189
3.683
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 1-Phenyl-3-pyridin-3-ylurea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z44592329 PDB:5QS6
Method X-ray diffraction Resolution 1.67 Å Mutation Yes [19]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K0G or .K0G2 or .K0G3 or :3K0G;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:72 or .A:76 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.814
GLU50
3.935
LEU51
3.665
ARG54
3.364
Residue
Distance (Å)
PHE72
4.547
LYS76
4.799
TYR210
3.447
Ligand Name: 4-(Furan-2-carbonyl)piperazine-1-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z198194396 PDB:5QRV
Method X-ray diffraction Resolution 1.67 Å Mutation No [20]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K2M or .K2M2 or .K2M3 or :3K2M;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.668
LEU91
4.302
ILE125
3.548
SER129
3.320
Residue
Distance (Å)
PRO130
3.580
VAL173
4.634
VAL175
3.762
ARG180
4.506
Ligand Name: 4-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z2442270563 PDB:5QRP
Method X-ray diffraction Resolution 1.67 Å Mutation No [21]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXM or .NXM2 or .NXM3 or :3NXM;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:173 or .A:175 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
3.578
LEU91
3.991
ILE125
4.065
Residue
Distance (Å)
VAL173
4.514
VAL175
3.438
ARG180
3.634
Ligand Name: 1-(2-(Trifluoromethoxy)phenyl)thiourea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z291279160 PDB:5QS2
Method X-ray diffraction Resolution 1.68 Å Mutation No [22]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LV4 or .LV42 or .LV43 or :3LV4;style chemicals stick;color identity;select .A:91 or .A:123 or .A:125 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU91
4.037
VAL123
3.863
Residue
Distance (Å)
ILE125
4.193
ARG180
2.645
Ligand Name: 2-(2-Methyl-1,3-thiazol-4-yl)-1-morpholin-4-ylethanone Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z31720228 PDB:5QRR
Method X-ray diffraction Resolution 1.69 Å Mutation No [23]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NY1 or .NY12 or .NY13 or :3NY1;style chemicals stick;color identity;select .A:120 or .A:121 or .A:122 or .A:123 or .A:125; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO120
3.682
SER121
3.467
CYS122
3.406
Residue
Distance (Å)
VAL123
2.955
ILE125
3.381
Ligand Name: N-[3-(carbamoylamino)phenyl]acetamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z198195770 PDB:5QS3
Method X-ray diffraction Resolution 1.71 Å Mutation No [24]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LJA or .LJA2 or .LJA3 or :3LJA;style chemicals stick;color identity;select .A:89 or .A:91 or .A:123 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.782
LEU91
3.819
VAL123
3.917
ILE125
3.475
SER129
3.465
Residue
Distance (Å)
PRO130
3.622
VAL173
4.316
VAL175
3.809
ARG180
4.388
Ligand Name: 1-(propan-2-yl)-1H-imidazole-4-sulfonamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1509882419 PDB:5QRW
Method X-ray diffraction Resolution 1.74 Å Mutation No [25]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NYV or .NYV2 or .NYV3 or :3NYV;style chemicals stick;color identity;select .A:101 or .A:109 or .A:119 or .A:120 or .A:121 or .A:122 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:166 or .A:194 or .A:195 or .A:196 or .A:197 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG101
3.743
TRP109
4.795
ALA119
3.026
PRO120
2.239
SER121
3.764
CYS122
3.274
MET159
3.487
LEU160
4.821
ASN161
3.503
Residue
Distance (Å)
SER162
3.604
LEU163
3.307
TYR166
3.901
ALA194
4.556
VAL195
3.112
THR196
2.802
ALA197
3.670
GLN199
3.451
Ligand Name: 2-Amino-N-(2-methoxy-5-methylphenyl)acetamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z235341991 PDB:5QRU
Method X-ray diffraction Resolution 1.76 Å Mutation No [26]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NY7 or .NY72 or .NY73 or :3NY7;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:159 or .A:160 or .A:161 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU116
4.076
PRO117
3.390
GLN118
3.330
ALA119
2.295
PRO120
3.782
Residue
Distance (Å)
SER121
3.549
MET159
3.271
LEU160
3.451
ASN161
3.171
TYR166
4.431
Ligand Name: N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z437516460 PDB:5QRL
Method X-ray diffraction Resolution 1.76 Å Mutation No [27]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NWY or .NWY2 or .NWY3 or :3NWY;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.520
LEU91
3.695
ILE125
3.444
HIS126
3.692
PRO127
3.801
Residue
Distance (Å)
SER129
3.239
PRO130
4.043
VAL173
4.397
VAL175
3.944
ARG180
4.190
Ligand Name: N-(3-acetamidophenyl)-2-methoxyacetamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z31735562 PDB:5QRT
Method X-ray diffraction Resolution 1.77 Å Mutation No [28]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
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:89 or .A:91 or .A:123 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.948
LEU91
4.227
VAL123
3.536
ILE125
3.572
SER129
3.549
Residue
Distance (Å)
PRO130
3.597
VAL173
4.484
VAL175
3.828
ARG180
4.775
Ligand Name: (2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z416341642 PDB:5QRJ
Method X-ray diffraction Resolution 1.81 Å Mutation No [29]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NWP or .NWP2 or .NWP3 or :3NWP;style chemicals stick;color identity;select .A:173 or .A:174 or .A:175 or .A:176 or .A:180 or .A:181 or .A:182; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL173
3.161
ARG174
2.870
VAL175
3.352
GLY176
2.608
Residue
Distance (Å)
ARG180
3.458
MET181
3.591
ILE182
3.322
Ligand Name: 1-(3-Methylbenzoyl)piperidine-4-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z32400357 PDB:5QS5
Method X-ray diffraction Resolution 1.81 Å Mutation No [30]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZJ or .NZJ2 or .NZJ3 or :3NZJ;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.685
LEU91
4.035
ILE125
3.649
SER129
3.395
Residue
Distance (Å)
PRO130
3.862
VAL173
4.295
VAL175
3.875
ARG180
3.405
Ligand Name: 1-{[4-(Propan-2-yl)phenyl]methyl}piperidin-4-ol Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434874 PDB:5QSB
Method X-ray diffraction Resolution 1.82 Å Mutation Yes [31]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0M or .O0M2 or .O0M3 or :3O0M;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:72 or .A:73 or .A:74 or .A:76 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.232
GLU50
4.370
LEU51
3.707
ARG54
3.731
PHE72
3.001
Residue
Distance (Å)
PRO73
3.849
VAL74
3.179
LYS76
3.411
TYR210
3.614
Ligand Name: [4-(Propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z2856434826 PDB:5QRI
Method X-ray diffraction Resolution 1.83 Å Mutation No [32]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NUY or .NUY2 or .NUY3 or :3NUY;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.722
LEU91
4.194
ILE125
3.820
SER129
3.775
Residue
Distance (Å)
PRO130
4.082
VAL173
4.256
VAL175
3.419
ARG180
3.700
Ligand Name: 3-Acetamido-4-fluorobenzoic acid Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z364328788 PDB:5QRX
Method X-ray diffraction Resolution 1.87 Å Mutation No [33]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZG or .NZG2 or .NZG3 or :3NZG;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.801
LEU91
3.282
ILE125
3.182
SER129
3.263
Residue
Distance (Å)
PRO130
3.593
VAL173
4.276
VAL175
3.757
ARG180
2.649
Ligand Name: N-[4-(2-pyrimidinyloxy)phenyl]acetamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z54571979 PDB:5QSD
Method X-ray diffraction Resolution 1.87 Å Mutation Yes [34]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0S or .O0S2 or .O0S3 or :3O0S;style chemicals stick;color identity;select .A:91 or .A:123 or .A:171 or .A:173 or .A:179 or .A:180 or .A:182; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU91
3.411
VAL123
3.355
HIS171
4.214
VAL173
3.995
Residue
Distance (Å)
GLN179
3.606
ARG180
2.756
ILE182
3.278
Ligand Name: N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434903 PDB:5QSG
Method X-ray diffraction Resolution 1.87 Å Mutation Yes [35]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1A or .O1A2 or .O1A3 or :3O1A;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.489
GLU50
3.956
LEU51
3.651
Residue
Distance (Å)
ARG54
3.475
TYR210
3.500
Ligand Name: 1-ethyl-N-(2-fluorophenyl)piperidin-4-amine Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434868 PDB:5QSH
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [36]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVY or .NVY2 or .NVY3 or :3NVY;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:210; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.452
GLU50
3.451
LEU51
3.330
Residue
Distance (Å)
ARG54
3.932
TYR210
3.823
Ligand Name: N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-N-methyl-benzamide Ligand Info
Structure Description Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125) PDB:8A7N
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [37]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9E or .L9E2 or .L9E3 or :3L9E;style chemicals stick;color identity;select .A:42 or .A:81 or .A:82 or .A:83 or .A:88 or .A:172 or .A:173 or .A:174 or .A:177 or .A:181 or .A:182 or .A:183; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU42
4.064
GLY81
3.183
LEU82
3.777
ASP83
3.228
TYR88
2.665
ILE172
2.984
Residue
Distance (Å)
VAL173
4.077
ARG174
2.842
ASP177
4.757
MET181
3.245
ILE182
4.326
THR183
3.433
Ligand Name: 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z275151340 PDB:5QRG
Method X-ray diffraction Resolution 1.95 Å Mutation No [38]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHP or .JHP2 or .JHP3 or :3JHP;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
3.007
LEU91
3.764
ILE125
3.926
SER129
3.212
Residue
Distance (Å)
PRO130
3.703
VAL173
3.660
VAL175
3.496
ARG180
4.490
Ligand Name: (5R)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1998104358 PDB:5QRZ
Method X-ray diffraction Resolution 1.96 Å Mutation No [39]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZ7 or .NZ72 or .NZ73 or :3NZ7;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.764
LEU91
3.943
ILE125
3.538
SER129
3.824
Residue
Distance (Å)
PRO130
3.857
VAL173
3.962
VAL175
3.571
ARG180
3.838
Ligand Name: 3-(Diethylamino)phenol Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434814 PDB:5QSF
Method X-ray diffraction Resolution 1.96 Å Mutation Yes [40]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0Y or .O0Y2 or .O0Y3 or :3O0Y;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:210; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.503
GLU50
3.247
LEU51
3.597
Residue
Distance (Å)
ARG54
2.995
TYR210
3.799
Ligand Name: (2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2017168803 PDB:5QSE
Method X-ray diffraction Resolution 2.01 Å Mutation Yes [41]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O0V or .O0V2 or .O0V3 or :3O0V;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
3.768
GLU50
3.555
LEU51
3.772
Residue
Distance (Å)
ARG54
4.345
TYR210
3.297
Ligand Name: N-(1-ethyl-1H-pyrazol-4-yl)cyclobutanecarboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z373768900 PDB:5QRF
Method X-ray diffraction Resolution 2.03 Å Mutation No [42]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NUA or .NUA2 or .NUA3 or :3NUA;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.539
LEU91
4.456
ILE125
3.658
HIS126
3.587
PRO127
3.674
Residue
Distance (Å)
SER129
3.141
PRO130
4.043
VAL173
4.345
VAL175
3.468
ARG180
3.551
Ligand Name: N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1891773393 PDB:5QRS
Method X-ray diffraction Resolution 2.06 Å Mutation No [43]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NY4 or .NY42 or .NY43 or :3NY4;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.602
LEU91
4.368
ILE125
3.584
HIS126
4.780
PRO127
3.764
Residue
Distance (Å)
SER129
2.963
PRO130
4.050
VAL173
4.145
VAL175
3.707
ARG180
3.852
Ligand Name: N-(4-methoxyphenyl)-N'-pyridin-4-ylurea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z321318226 PDB:5QT0
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [44]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGDPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHJ or .JHJ2 or .JHJ3 or :3JHJ;style chemicals stick;color identity;select .A:48 or .A:50 or .A:51 or .A:54 or .A:72 or .A:210; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU48
4.602
GLU50
3.747
LEU51
3.693
Residue
Distance (Å)
ARG54
1.605
PHE72
4.624
TYR210
3.212
Ligand Name: [1-(Pyrimidin-2-yl)piperidin-4-yl]methanol Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z645232558 PDB:5QRQ
Method X-ray diffraction Resolution 2.10 Å Mutation No [45]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXS or .NXS2 or .NXS3 or :3NXS;style chemicals stick;color identity;select .A:89 or .A:91 or .A:125 or .A:129 or .A:130 or .A:173 or .A:175 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER89
2.871
LEU91
4.309
ILE125
3.740
SER129
3.424
Residue
Distance (Å)
PRO130
3.358
VAL173
4.361
VAL175
3.368
ARG180
2.549
Ligand Name: N-methyl-1H-indole-7-carboxamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1273312153 PDB:5QSL
Method X-ray diffraction Resolution 2.20 Å Mutation No [46]
PDB Sequence
ELRVGLEESE
50
LWLRFKELTN
60
EMIVTKNGRR
70
MFPVLKVNVS
80
GLDPNAMYSF
90

LLDFVAADNH
100
RWKYVNGEWV
110
PGGKPEPQAP
120
SCVYIHPDSP
130
NFGAHWMKAP
140

VSFSKVKLTN
150
KLNGGGQIML
160
NSLHKYEPRI
170
HIVRVGGPQR
180
MITSHCFPET
190

QFIAVTAYQN
200
EEITALKIKY
210
N
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O2A or .O2A2 or .O2A3 or :3O2A;style chemicals stick;color identity;select .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:159 or .A:160 or .A:161 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU116
4.796
PRO117
3.398
GLN118
3.435
ALA119
2.729
PRO120
3.576
Residue
Distance (Å)
SER121
3.450
MET159
3.177
LEU160
3.588
ASN161
3.040
TYR166
3.999
References  Top
REF 1 Crystal structure of human Brachyury G177D variant in complex with Afatinib
REF 2 PanDDA analysis group deposition
REF 3 PanDDA analysis group deposition
REF 4 PanDDA analysis group deposition
REF 5 PanDDA analysis group deposition
REF 6 PanDDA analysis group deposition
REF 7 PanDDA analysis group deposition
REF 8 PanDDA analysis group deposition
REF 9 PanDDA analysis group deposition
REF 10 Crystal Structure of human Brachyury G177D variant in complex with CSC027898502
REF 11 PanDDA analysis group deposition
REF 12 PanDDA analysis group deposition
REF 13 PanDDA analysis group deposition
REF 14 PanDDA analysis group deposition
REF 15 PanDDA analysis group deposition
REF 16 PanDDA analysis group deposition
REF 17 PanDDA analysis group deposition
REF 18 PanDDA analysis group deposition
REF 19 PanDDA analysis group deposition
REF 20 PanDDA analysis group deposition
REF 21 PanDDA analysis group deposition
REF 22 PanDDA analysis group deposition
REF 23 PanDDA analysis group deposition
REF 24 PanDDA analysis group deposition
REF 25 PanDDA analysis group deposition
REF 26 PanDDA analysis group deposition
REF 27 PanDDA analysis group deposition
REF 28 PanDDA analysis group deposition
REF 29 PanDDA analysis group deposition
REF 30 PanDDA analysis group deposition
REF 31 PanDDA analysis group deposition
REF 32 PanDDA analysis group deposition
REF 33 PanDDA analysis group deposition
REF 34 PanDDA analysis group deposition
REF 35 PanDDA analysis group deposition
REF 36 PanDDA analysis group deposition
REF 37 Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125)
REF 38 PanDDA analysis group deposition
REF 39 PanDDA analysis group deposition
REF 40 PanDDA analysis group deposition
REF 41 PanDDA analysis group deposition
REF 42 PanDDA analysis group deposition
REF 43 PanDDA analysis group deposition
REF 44 PanDDA analysis group deposition
REF 45 PanDDA analysis group deposition
REF 46 PanDDA analysis group deposition

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