Receptor
PDB id Resolution Class Description Source Keywords
1E2K 1.7 Å EC: 2.7.1.21 KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND THE ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 T HYMIDINE KINASE INTERACTING WITH (N ORTH)-METHANOCARBA-THYMIDINE HERPES SIMPLEX VIRUS (TYPE 1/ STRAIN 17) TRANSFERASE THYMIDINE KINASE ANTIVIRAL DRUG ENZYME-PRODRUG GENE THERAPY X-RAY STRUCTURE SUGAR RING PUCKER
Ref.: KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND THE ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 THYMIDINE KINASE INTERACTING WITH (NORTH)-METHANOCARBA-THYMIDINE BIOCHEMISTRY V. 39 9597 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:400;
B:400;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TMC A:500;
B:500;
Valid;
Valid;
none;
none;
Ki = 11.4 uM
252.266 C12 H16 N2 O4 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1E2K 1.7 Å EC: 2.7.1.21 KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND THE ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 T HYMIDINE KINASE INTERACTING WITH (N ORTH)-METHANOCARBA-THYMIDINE HERPES SIMPLEX VIRUS (TYPE 1/ STRAIN 17) TRANSFERASE THYMIDINE KINASE ANTIVIRAL DRUG ENZYME-PRODRUG GENE THERAPY X-RAY STRUCTURE SUGAR RING PUCKER
Ref.: KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND THE ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 THYMIDINE KINASE INTERACTING WITH (NORTH)-METHANOCARBA-THYMIDINE BIOCHEMISTRY V. 39 9597 2000
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
19 1P6X - THM C10 H14 N2 O5 CC1=CN(C(=....
20 1P72 - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TMC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TMC 1 1
2 THM 0.426471 0.882353
3 LLT 0.426471 0.882353
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1E2K; Ligand: TMC; Similar sites found: 123
This union binding pocket(no: 1) in the query (biounit: 1e2k.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M7B GTP 0.001525 0.4519 None
2 1ZUI SKM 0.0004615 0.41284 None
3 2FNA ADP 0.007998 0.41595 1.20846
4 4DKX GDP 0.00004276 0.55881 1.38889
5 4QOS ADP 0.001224 0.47339 1.50943
6 3FKQ ATP 0.001024 0.46808 1.51057
7 2Y8E GNP 0.002271 0.43063 1.67598
8 2WKQ GTP 0.002901 0.43237 1.81269
9 1ZIN AP5 0.00003247 0.46181 1.84332
10 3R7F CP 0.03484 0.41623 2.30263
11 1GOJ ADP 0.0000643 0.57436 2.41692
12 3U6B GDP 0.0001546 0.53656 2.41692
13 2BVN GNP 0.001599 0.46314 2.41692
14 4H1V GNP 0.002912 0.44653 2.41692
15 1G6O ADP 0.001053 0.47661 2.42424
16 3B9Q MLI 0.00002743 0.5944 2.64901
17 5G41 AP5 0.00002493 0.47231 2.69058
18 2DPY ADP 0.0001161 0.5504 2.71903
19 2NCD ADP 0.0002972 0.53255 2.71903
20 4R43 GDP 0.0002742 0.51706 2.71903
21 1F5N GNP 0.01015 0.40048 2.71903
22 4MKG AP5 0.00003975 0.45878 2.76498
23 1S3G AP5 0.00008476 0.44743 2.76498
24 2OM2 GDP 0.0009064 0.46221 2.76923
25 3FB4 AP5 0.00005933 0.45278 2.77778
26 2GJ8 ALF GDP 0.002836 0.42359 2.90698
27 4P4T GDP 0.001871 0.45166 3.02115
28 2C04 GCP 0.002964 0.44616 3.0303
29 1TQ4 GDP 0.0002315 0.48924 3.32326
30 5VGR GDP 0.002485 0.4498 3.32326
31 1G8S MET 0.0285 0.42349 3.47826
32 1Z2A GDP 0.0009316 0.45404 3.57143
33 4IEE AGS 0.002129 0.47619 3.62538
34 1FNN ADP 0.001374 0.45789 3.62538
35 3T34 GDP 0.01166 0.40577 3.62538
36 3H86 AP5 0.0004182 0.41234 3.64583
37 2RGX AP5 0.0001824 0.43841 3.8835
38 2HF9 GSP 0.003944 0.44027 3.9823
39 3BER AMP 0.004198 0.45571 4.01606
40 4MKF AP5 0.00007126 0.45134 4.14747
41 1CM0 COA 0.03129 0.40343 4.16667
42 1NN5 ANP 0.0000133 0.4534 4.18605
43 5UWQ GNP 0.001932 0.43053 4.21941
44 5UWJ GNP 0.002322 0.42721 4.21941
45 4J0Q GDP 0.00008976 0.54907 4.22961
46 1Z6T ADP 0.001109 0.46643 4.22961
47 1GP2 GDP 0.002594 0.43451 4.22961
48 5BQ5 ADP BEF 0.0002259 0.50969 4.2328
49 1ZD9 GDP 0.0009122 0.46617 4.25532
50 2BEK ATP 0.01414 0.40482 4.28016
51 3N5C GDP 0.0002455 0.51954 4.32099
52 3GJ0 GDP 0.00005978 0.55128 4.52489
53 3GJ8 GDP 0.00008705 0.53632 4.52489
54 1G7S GDP 0.0007312 0.48958 4.53172
55 4OHY ANP 0.002654 0.43085 4.53172
56 2BIF SIN 0.001607 0.40657 4.53172
57 1AKY AP5 0.00008206 0.4536 4.54545
58 4NON GDP 0.001334 0.43415 4.61538
59 3TMK T5A 0.00002208 0.43706 4.62963
60 2CBZ ATP 0.000004785 0.64133 4.64135
61 4UNR QZE 0.008551 0.40619 4.7619
62 2ZTS ADP 0.008755 0.42044 4.78088
63 2G77 GDP 0.0003959 0.48765 5.05051
64 5H56 TYD 0.00005008 0.43337 5.12821
65 5H56 ADP 0.00005008 0.43337 5.12821
66 5FTB ANP 0.001055 0.47658 5.13595
67 5JCP GDP ALF 0.001433 0.46114 5.13595
68 5FHD ADP ALF 0.001663 0.45019 5.13595
69 1HE1 GDP 0.0007828 0.46511 5.18518
70 5IRR GSP 0.001083 0.45484 5.19481
71 2JAQ DCP 0.00001526 0.42349 5.36585
72 1M7G ADX 0.0003585 0.40478 5.6872
73 1M7G ADP 0.0002654 0.40105 5.6872
74 1WDT GTP 0.001492 0.45623 5.74018
75 3PCR GTP 0.00159 0.44385 5.74018
76 4M9Q GNP 0.001341 0.45069 6.1674
77 1QF9 ALF 0.00004842 0.44882 6.18557
78 1QF9 ADP 0.00004842 0.44882 6.18557
79 1QF9 C5P 0.00004842 0.44882 6.18557
80 3R3V FAH 0.03041 0.41817 6.20915
81 4CVN ADP 0.000001134 0.6596 6.56934
82 1J2J GTP 0.001105 0.45078 6.66667
83 1S9D GDP 0.0002819 0.51051 6.70732
84 4NU0 AP5 0.0001168 0.44815 6.91244
85 1YTM ATP 0.005008 0.42833 6.94864
86 1X6V ADP 0.0002409 0.40299 7.25076
87 1GXU 2HP 0.00003007 0.58782 7.69231
88 1JI0 ATP 0.00007252 0.56151 7.91667
89 1W7J ADP BEF 0.004189 0.43902 7.94702
90 4LHW GNP 0.0009385 0.44689 8.04598
91 3QBT GNP 0.001233 0.44188 8.04598
92 4X8O AP5 0.000145 0.44539 8.41121
93 4AG5 ADP 0.00005986 0.57156 8.76133
94 3EZ2 ADP 0.005901 0.45269 8.76133
95 1U8Z GDP 0.00149 0.44509 8.92857
96 2F5X ASP 0.01718 0.43232 8.97436
97 2YOH WMJ 0.0001432 0.45683 9.04762
98 2ZFI ADP 0.001325 0.48165 9.06344
99 3LXR GDP 0.0003078 0.50304 9.18919
100 2WIC GNP 0.0002989 0.50923 9.3633
101 4HI0 GDP 0.0007403 0.46622 9.44882
102 5TAR GDP 0.0002198 0.50488 9.45946
103 4BQS ADP 0.0000814 0.45974 9.65909
104 4BQS K2Q 0.0000814 0.43715 9.65909
105 3MBI HSX 0.04133 0.40748 9.7561
106 1OE0 TTP 0.000004344 0.45678 10
107 2CK3 ANP 0.007201 0.4244 10
108 2CK3 ADP 0.01019 0.40836 10
109 1GUA GNP 0.001902 0.43081 10.1796
110 2A5J GDP 0.00008538 0.53059 10.4712
111 1Z83 AP5 0.0002433 0.44815 10.7143
112 4Q1A UDP 0.0001256 0.50036 11.4286
113 4Q1A 2XZ 0.0001256 0.50036 11.4286
114 2OFW ADX 0.0004025 0.4218 11.5385
115 2WJG GDP 0.00006292 0.55013 11.7021
116 3T12 GDP ALF 0.005933 0.42177 13.2353
117 2PEZ GGZ 0.0005201 0.40314 13.4078
118 2PEZ DAT 0.0005201 0.40314 13.4078
119 4LC1 GDP 0.0000426 0.5589 14.8036
120 1FQJ GDP 0.00472 0.42308 16.3265
121 5DI3 GNP 0.001436 0.44937 17.2973
122 1TX4 ALF GDP 0.005342 0.42071 17.6768
123 1UKZ ADP 0.00004234 0.44232 19.7044
Pocket No.: 2; Query (leader) PDB : 1E2K; Ligand: TMC; 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: 1e2k.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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