Receptor
PDB id Resolution Class Description Source Keywords
1W4R 1.83 Å EC: 2.7.1.21 STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND DTTP HOMO SAPIENS TRANSFERASE TYPE II TRANSFERASE
Ref.: STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND FEBS LETT. V. 579 1376 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTU E:1193;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
TTP A:300;
B:300;
C:300;
D:300;
E:300;
F:300;
G:300;
H:300;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
ZN A:400;
B:400;
C:400;
D:400;
E:400;
F:400;
G:400;
H:400;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W4R 1.83 Å EC: 2.7.1.21 STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND DTTP HOMO SAPIENS TRANSFERASE TYPE II TRANSFERASE
Ref.: STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND FEBS LETT. V. 579 1376 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1XBT - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1W4R - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
3 2WVJ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1XBT - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1W4R - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
3 2WVJ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 2ORV Kd = 29 nM 4TA C20 H25 N7 O20 P4 CC1=CN(C(=....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1XBT - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1W4R - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
3 2WVJ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 4UXH ic50 = 1.1 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
5 2ORV Kd = 29 nM 4TA C20 H25 N7 O20 P4 CC1=CN(C(=....
6 1XX6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 5FUV - THM C10 H14 N2 O5 CC1=CN(C(=....
8 5FUW - QBT C10 H17 N2 O8 P C[C@H]1CN(....
9 5FUX - QBT C10 H17 N2 O8 P C[C@H]1CN(....
10 2ORW - 4TA C20 H25 N7 O20 P4 CC1=CN(C(=....
11 2QQ0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
12 2QQE - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TTP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 TRH 0.689655 0.932432
7 1JB 0.689655 0.932432
8 18T 0.689655 0.932432
9 3R2 0.689655 0.92
10 TDX 0.689655 0.945205
11 T3Q 0.674157 0.907895
12 T3F 0.674157 0.907895
13 DWN 0.674157 0.907895
14 3YN 0.674157 0.932432
15 T46 0.666667 0.932432
16 0N2 0.666667 0.896104
17 MMF 0.659341 0.907895
18 0FX 0.659341 0.907895
19 QDM 0.645161 0.896104
20 FNF 0.638298 0.92
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 AKM 0.638298 0.886076
24 4TG 0.631579 0.92
25 D3T 0.62963 0.971831
26 TBD 0.62963 0.958904
27 DUT 0.62963 0.957143
28 T5A 0.61165 0.841463
29 LLT 0.605634 0.873239
30 THM 0.605634 0.873239
31 ATY 0.6 0.945205
32 QUH 0.588235 0.907895
33 FUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 UFP 0.56962 0.905405
36 0DN 0.567568 0.833333
37 DCP 0.55814 0.891892
38 5HU 0.54321 0.971831
39 BRU 0.54321 0.905405
40 DUD 0.542169 0.957143
41 DT DT DT DT DT 0.541667 0.945205
42 DT DT PST 0.540816 0.881579
43 5IU 0.536585 0.905405
44 FDM 0.536585 0.918919
45 NYM 0.536585 0.958333
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 THP 0.53012 0.971429
49 D4T 0.528736 0.928571
50 6U4 0.521277 0.848101
51 ATM 0.517241 0.894737
52 TQP 0.512605 0.864198
53 7SG 0.512605 0.864198
54 TXS 0.512195 0.789474
55 TPE 0.510204 0.894737
56 T4K 0.508333 0.853659
57 T5K 0.508333 0.853659
58 BVP 0.5 0.944444
59 T3S 0.5 0.789474
60 8DG 0.489583 0.829268
61 YYY 0.477273 0.891892
62 2DT 0.47561 0.957747
63 DT DT DT 0.473118 0.878378
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 DU 0.447059 0.942857
68 UMP 0.447059 0.942857
69 AZZ 0.447059 0.779221
70 DUP 0.430108 0.930556
71 UTP 0.428571 0.875
72 8DD 0.424242 0.8125
73 WMJ 0.42 0.761905
74 DDN 0.418605 0.942857
75 8GD 0.418367 0.829268
76 DGT 0.415842 0.759036
77 UC5 0.406593 0.943662
78 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: 136
This union binding pocket(no: 1) in the query (biounit: 1w4r.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WJG GDP 0.0005172 0.48735 None
2 1GXU 2HP 0.0007443 0.48061 None
3 2ZTS ADP 0.001799 0.43804 None
4 4OWK NGA 0.01521 0.42311 None
5 1DAK DPU 0.007165 0.40624 None
6 4LAX FK5 0.03918 0.40076 1.53846
7 4LO2 GAL BGC 0.01228 0.41683 2.04082
8 4AG5 ADP 0.0002431 0.52173 2.05128
9 4R43 GDP 0.002641 0.45204 2.05128
10 2OFW ADX 0.00062 0.44657 2.05128
11 3KU0 ADE 0.01946 0.42279 2.05128
12 3FKQ ATP 0.00515 0.42122 2.05128
13 1GOJ ADP 0.0001459 0.53625 2.5641
14 5IRR GSP 0.003925 0.41605 2.5641
15 1D8C GLV 0.02906 0.40574 2.5641
16 1YTM ATP 0.009051 0.40351 2.5641
17 3H86 AP5 0.002134 0.41989 2.60417
18 1ZUI SKM 0.0006156 0.4429 2.97619
19 4LC1 GDP 0.0004235 0.49167 3.07692
20 3GJ0 GDP 0.0006543 0.48226 3.07692
21 1M7G ADP 0.0003491 0.44388 3.07692
22 1M7G ADX 0.0004767 0.4417 3.07692
23 1ZIN AP5 0.002107 0.42602 3.07692
24 2WIC GNP 0.0003834 0.48807 3.58974
25 2DPY ADP 0.0009361 0.4862 3.58974
26 2G77 GDP 0.002759 0.43358 3.58974
27 3HNA SAH 0.006308 0.42473 3.58974
28 2G77 AF3 0.01682 0.42302 3.58974
29 3FB4 AP5 0.002501 0.42297 3.58974
30 5JCP GDP ALF 0.004779 0.4227 3.58974
31 3SWC SAH 0.006736 0.41954 3.58974
32 4U60 SIA 0.03176 0.41449 3.58974
33 1S3G AP5 0.004155 0.41394 3.58974
34 4U60 SIA GAL NGA 0.04247 0.40634 3.58974
35 5BQ5 ADP BEF 0.0007355 0.46917 3.7037
36 2ZFI ADP 0.003395 0.4466 3.82514
37 4H1V GNP 0.002586 0.43486 4.10256
38 2PEZ DAT 0.00106 0.42938 4.10256
39 2PEZ GGZ 0.00106 0.42938 4.10256
40 4MKG AP5 0.002206 0.42521 4.10256
41 4MKF AP5 0.002628 0.42317 4.10256
42 1SVM ATP 0.005733 0.41491 4.10256
43 4TMK T5A 0.003648 0.40929 4.10256
44 2Q2Y ADP 0.02707 0.40241 4.10256
45 2Q2Y MKR 0.02707 0.40241 4.10256
46 2C04 GCP 0.01343 0.4022 4.10256
47 4J0Q GDP 0.0003162 0.50424 4.38799
48 4QOS ADP 0.0001467 0.50247 4.61538
49 4P4T GDP 0.001988 0.4361 4.61538
50 4M9Q GNP 0.00318 0.41997 4.61538
51 4X8O AP5 0.004469 0.41762 4.61538
52 2ZE7 AMP 0.0009257 0.41744 4.61538
53 2ZE7 DST 0.001282 0.41614 4.61538
54 2WW2 SWA 0.01273 0.41578 4.61538
55 3VM7 GLC 0.02154 0.4122 4.61538
56 4CM4 4NR 0.02461 0.40933 4.61538
57 3LXR GDP 0.003516 0.43683 4.6875
58 5DI3 GNP 0.004053 0.41545 4.86486
59 1M7B GTP 0.006659 0.40935 4.8913
60 2BIF SIN 0.001214 0.43912 5.12821
61 1UJ2 C5P 0.0007005 0.42661 5.12821
62 1UJ2 ADP 0.001113 0.41897 5.12821
63 1X6V ADP 0.00152 0.41882 5.12821
64 1QF5 GDP 0.00588 0.41617 5.12821
65 2HF9 GSP 0.00671 0.41597 5.12821
66 2BIF ANP 0.002801 0.41388 5.12821
67 2CBZ ATP 0.00003014 0.57708 5.64103
68 2RGX AP5 0.002843 0.42281 5.64103
69 2FNA ADP 0.004785 0.41235 5.64103
70 5VGR GDP 0.001698 0.44318 6.15385
71 4OHY ANP 0.001491 0.42709 6.15385
72 1W7J ADP BEF 0.006482 0.41666 6.15385
73 1NHX FTB 0.006437 0.41008 6.15385
74 1NHX PEP 0.006107 0.41008 6.15385
75 2YOH WMJ 0.0006463 0.40644 6.15385
76 1L2T ATP 0.006362 0.40108 6.15385
77 4V0K GDP 0.002246 0.41975 6.50888
78 3T12 GDP ALF 0.003177 0.41998 6.61765
79 1JI0 ATP 0.0000435 0.55607 6.66667
80 3TMK T5A 0.0002537 0.44931 6.66667
81 5H56 ADP 0.001671 0.41869 6.66667
82 5H56 TYD 0.001671 0.41869 6.66667
83 1FNN ADP 0.008543 0.40782 6.66667
84 2OM2 GDP 0.006402 0.4101 7.07692
85 4IEE AGS 0.001077 0.47704 7.17949
86 3FIU POP 0.02609 0.41297 7.69231
87 1QF9 C5P 0.0007575 0.44056 7.73196
88 1QF9 ADP 0.0007575 0.44056 7.73196
89 1QF9 ALF 0.0007575 0.44056 7.73196
90 1Z2A GDP 0.006123 0.4047 7.7381
91 1G6O ADP 0.001556 0.45368 8.20513
92 1G7S GDP 0.002032 0.45281 8.71795
93 1IWE IMP 0.0224 0.41451 8.71795
94 4WZA ADP 0.01494 0.4056 8.71795
95 4WZA ACP 0.01494 0.4056 8.71795
96 1Z6T ADP 0.001381 0.44728 9.23077
97 4HI0 GDP 0.00299 0.42457 9.23077
98 4Q1A UDP 0.0293 0.4218 9.23077
99 4Q1A 2XZ 0.0293 0.4218 9.23077
100 1ZD9 GDP 0.002447 0.43207 9.57447
101 1J2J GTP 0.003473 0.41507 9.63855
102 4BQS ADP 0.001021 0.47263 9.65909
103 4BQS K2Q 0.001061 0.43338 9.65909
104 4DKX GDP 0.0006043 0.48398 9.74359
105 3EZ2 ADP 0.02285 0.40904 9.74359
106 1S9D GDP 0.001195 0.46403 9.7561
107 5FTB ANP 0.001581 0.45336 10.2564
108 5FHD ADP ALF 0.0009362 0.44661 10.2564
109 1UKZ ADP 0.001847 0.42111 10.3448
110 3B9Q MLI 0.00005904 0.57076 10.7692
111 1NN5 ANP 0.001576 0.42113 10.7692
112 1NN5 2DT 0.02345 0.40019 10.7692
113 1QXA GLY GLY GLY 0.02104 0.41123 11.7949
114 1TQ4 GDP 0.005246 0.41389 12.3077
115 3PCR GTP 0.005558 0.40647 12.3457
116 2J5V PCA 0.03399 0.41863 12.8205
117 3GJ8 GDP 0.0009231 0.46949 13.0435
118 5G41 AP5 0.003261 0.42332 13.3333
119 3N5C GDP 0.0005247 0.48704 13.5802
120 4CVN ADP 0.0001722 0.52475 13.8686
121 2A5J GDP 0.002148 0.44703 14.6597
122 1WDT GTP 0.00236 0.43278 14.8718
123 5TVM PUT 0.007308 0.43241 14.8718
124 1DUV PSQ 0.01019 0.40125 14.8718
125 5TAR GDP 0.003075 0.43541 15.5405
126 4NON GDP 0.0002553 0.50263 15.8974
127 3U6B GDP 0.0003537 0.50176 15.8974
128 2BVN GNP 0.001327 0.4524 15.8974
129 2NCD ADP 0.0006804 0.49678 16.4103
130 1H6H PIB 0.03523 0.40294 17.4825
131 4NE2 ADP 0.0003099 0.4121 17.9487
132 4NE2 SH2 0.0003622 0.40114 17.9487
133 3R7F CP 0.03593 0.40271 18.9744
134 3BER AMP 0.008118 0.42768 19.4872
135 2CK3 ANP 0.004245 0.4214 22.6027
136 2CK3 ADP 0.003664 0.41409 22.6027
Pocket No.: 2; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1w4r.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1w4r.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1w4r.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: 5
This union binding pocket(no: 5) in the query (biounit: 1w4r.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U8Z GDP 0.008508 0.40301 1.78571
2 3JQG AX6 0.04131 0.4009 4.61538
3 4LHW GNP 0.00718 0.40032 8.04598
4 3X01 AMP 0.03182 0.40666 9.74359
5 1FQJ GDP 0.009414 0.40111 12.2449
Pocket No.: 6; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1w4r.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1w4r.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1w4r.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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