Receptor
PDB id Resolution Class Description Source Keywords
1P7C 2.1 Å EC: 2.7.1.21 CRYSTAL STRUCTURE OF HSV1-TK COMPLEXED WITH TP5A HERPES SIMPLEX VIRUS (TYPE 1 / STRAIN 17) P-LOOP LID BISUBSTRATE INHIBITOR TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE DUAL THYMIDINE AND THYMIDYLATE KINASE ACTIVITY OF HERPES THYMIDINE KINASES. STRUCTURE V. 11 1265 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:502;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
T5A A:503;
Valid;
none;
submit data
891.354 C20 H30 N7 O23 P5 CC1=C...
THM B:501;
Valid;
none;
submit data
242.229 C10 H14 N2 O5 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: T5A; Similar ligands found: 275
No: Ligand ECFP6 Tc MDL keys Tc
1 T5A 1 1
2 4TA 0.778761 0.963415
3 AP5 0.656566 0.864198
4 B4P 0.656566 0.864198
5 BA3 0.646465 0.864198
6 5FA 0.631068 0.841463
7 AQP 0.631068 0.841463
8 ATP 0.621359 0.841463
9 Z5A 0.615385 0.906977
10 TTP 0.61165 0.841463
11 A2D 0.61 0.864198
12 UP5 0.608333 0.91358
13 SAP 0.59434 0.802326
14 AGS 0.59434 0.802326
15 A4P 0.593496 0.842697
16 ADP 0.592233 0.841463
17 G5P 0.588235 0.825581
18 ANP 0.583333 0.821429
19 M33 0.580952 0.853659
20 G3A 0.579832 0.825581
21 AD9 0.579439 0.821429
22 TYD 0.572816 0.841463
23 AN2 0.571429 0.831325
24 139 0.571429 0.939024
25 GTA 0.570248 0.818182
26 AR6 0.570093 0.841463
27 APR 0.570093 0.841463
28 A1R 0.561404 0.879518
29 ACP 0.560748 0.843373
30 ACQ 0.554545 0.843373
31 DAU 0.551724 0.855422
32 CA0 0.551402 0.843373
33 ADX 0.551402 0.766667
34 ATF 0.544643 0.811765
35 PAX 0.544118 0.939759
36 PRX 0.541284 0.821429
37 OAD 0.538462 0.865854
38 25L 0.537815 0.853659
39 5AL 0.535714 0.853659
40 4TC 0.535433 0.914634
41 ADQ 0.534483 0.843373
42 A 0.533981 0.817073
43 AMP 0.533981 0.817073
44 PR8 0.533898 0.848837
45 ABM 0.533333 0.819277
46 50T 0.53211 0.809524
47 6V0 0.531746 0.914634
48 A22 0.530435 0.853659
49 3R2 0.529915 0.845238
50 1ZZ 0.529412 0.818182
51 3OD 0.529412 0.865854
52 TAT 0.526786 0.811765
53 ADS THS THS THS 0.526316 0.873563
54 8QN 0.525862 0.853659
55 5SV 0.525862 0.804598
56 TMP 0.524272 0.829268
57 TLO 0.521739 0.865854
58 T3F 0.521008 0.879518
59 T3Q 0.521008 0.879518
60 NAX 0.519685 0.939024
61 1JB 0.516949 0.855422
62 TRH 0.516949 0.855422
63 TDX 0.516949 0.865854
64 18T 0.516949 0.855422
65 00A 0.516949 0.813953
66 0N2 0.516667 0.869048
67 TXE 0.515625 0.902439
68 APC 0.513514 0.855422
69 SRP 0.513043 0.855422
70 OOB 0.512821 0.853659
71 0FX 0.512397 0.879518
72 AP0 0.511628 0.914634
73 AMP MG 0.509434 0.776471
74 AP2 0.509259 0.855422
75 A12 0.509259 0.855422
76 4AD 0.508475 0.86747
77 PAJ 0.508475 0.816092
78 3YN 0.508333 0.833333
79 DWN 0.508333 0.857143
80 NAI 0.507812 0.925926
81 TXD 0.507812 0.879518
82 DLL 0.504202 0.853659
83 T46 0.504132 0.855422
84 BIS 0.504132 0.793103
85 OMR 0.503876 0.829545
86 SRA 0.5 0.77907
87 UPA 0.5 0.902439
88 AKM 0.5 0.83908
89 MMF 0.5 0.857143
90 3UK 0.5 0.843373
91 CNA 0.496241 0.878049
92 DND 0.496124 0.855422
93 NXX 0.496124 0.855422
94 4TG 0.496 0.86747
95 9SN 0.495935 0.804598
96 LAD 0.495868 0.837209
97 WAQ 0.495868 0.857143
98 AMO 0.495798 0.878049
99 ADP MG 0.495495 0.788235
100 AU1 0.495495 0.821429
101 QDM 0.491935 0.825581
102 FYA 0.491803 0.876543
103 PTJ 0.491803 0.804598
104 NB8 0.491803 0.847059
105 ME8 0.491803 0.818182
106 TXA 0.491803 0.855422
107 AHX 0.491667 0.847059
108 MAP 0.491525 0.802326
109 BEF ADP 0.491071 0.770115
110 ADP BEF 0.491071 0.770115
111 ADJ 0.488722 0.894118
112 48N 0.488372 0.847059
113 4UU 0.488189 0.890244
114 1YF 0.488 0.86747
115 JHZ 0.488 0.837209
116 XAH 0.488 0.818182
117 FNF 0.488 0.86747
118 25A 0.487395 0.841463
119 DTP 0.486957 0.853659
120 DA DT DA DA 0.485915 0.927711
121 4UW 0.484615 0.880952
122 4UV 0.484127 0.890244
123 ADP PO3 0.482456 0.817073
124 RBY 0.482456 0.855422
125 ADV 0.482456 0.855422
126 TYM 0.480916 0.878049
127 FA5 0.48 0.878049
128 YAP 0.48 0.86747
129 ADP ALF 0.478632 0.761364
130 ALF ADP 0.478632 0.761364
131 ATP MG 0.478261 0.788235
132 AFH 0.476562 0.816092
133 GAP 0.474138 0.8
134 SON 0.473214 0.855422
135 LAQ 0.469231 0.797753
136 7D4 0.469027 0.788235
137 ITT 0.469027 0.795181
138 DAL AMP 0.466667 0.831325
139 EAD 0.465278 0.939024
140 5AS 0.464286 0.726316
141 MYR AMP 0.464 0.797753
142 BT5 0.463768 0.831461
143 VO4 ADP 0.462185 0.809524
144 ANP MG 0.462185 0.781609
145 ADP VO4 0.462185 0.809524
146 3AT 0.461538 0.841463
147 PUA 0.460993 0.926829
148 A3D 0.460432 0.865854
149 FDA 0.46 0.896552
150 FUH 0.458647 0.857143
151 QUH 0.458647 0.857143
152 6FA 0.456954 0.862069
153 PAP 0.456897 0.829268
154 NAD 0.456522 0.853659
155 YLP 0.454545 0.840909
156 P1H 0.452703 0.916667
157 DAT 0.452174 0.853659
158 ADP BMA 0.451613 0.821429
159 TBD 0.451327 0.811765
160 FAD 0.45098 0.872093
161 FAS 0.45098 0.872093
162 2A5 0.448276 0.821429
163 A A 0.448 0.819277
164 COD 0.446043 0.833333
165 BTX 0.446043 0.840909
166 YLB 0.444444 0.840909
167 NAQ 0.444444 0.825581
168 YLC 0.444444 0.860465
169 ATR 0.444444 0.817073
170 SFD 0.441558 0.757576
171 AOC 0.441441 0.73494
172 FNK 0.43949 0.88764
173 AVV 0.439024 0.847059
174 IOT 0.437956 0.811111
175 NAE 0.4375 0.845238
176 FAY 0.436709 0.882353
177 NAJ PZO 0.43662 0.869048
178 AHZ 0.43609 0.758242
179 ATY 0.435897 0.8
180 VMS 0.434426 0.734043
181 54H 0.434426 0.734043
182 A2R 0.434426 0.831325
183 ATP A A A 0.434109 0.829268
184 RFL 0.433962 0.842697
185 7D3 0.433628 0.788235
186 DZD 0.432624 0.880952
187 7MD 0.431818 0.83908
188 AYB 0.431655 0.831461
189 N0B 0.431507 0.862069
190 ZID 0.431507 0.843373
191 LLT 0.431373 0.756098
192 THM 0.431373 0.756098
193 TSB 0.430894 0.76087
194 TYR AMP 0.430769 0.833333
195 YLY 0.430556 0.831461
196 NA7 0.428571 0.878049
197 GP3 0.428571 0.825581
198 FB0 0.427632 0.826087
199 AMP DBH 0.427481 0.8
200 G A A A 0.425532 0.784091
201 0WD 0.425532 0.914634
202 YLA 0.42446 0.840909
203 7MC 0.423358 0.840909
204 TQP 0.422819 0.840909
205 7SG 0.422819 0.840909
206 52H 0.422764 0.726316
207 JB6 0.421875 0.835294
208 F2N 0.421687 0.897727
209 PPS 0.421488 0.747253
210 6AD 0.421488 0.795455
211 M24 0.42069 0.786517
212 A U 0.42029 0.86747
213 T5K 0.42 0.852273
214 T4K 0.42 0.852273
215 53H 0.419355 0.726316
216 NDC 0.418301 0.847059
217 UFP 0.418182 0.767442
218 A5A 0.418033 0.75
219 XYA 0.417476 0.731707
220 RAB 0.417476 0.731707
221 ADN 0.417476 0.731707
222 A3P 0.417391 0.817073
223 G5A 0.416667 0.744681
224 SSA 0.414634 0.763441
225 GTP 0.414634 0.802326
226 3AM 0.414414 0.783133
227 NPW 0.414286 0.927711
228 KAA 0.414062 0.739583
229 P5A 0.414062 0.75
230 DDS 0.413223 0.807229
231 MTA 0.412844 0.694118
232 U A G G 0.412587 0.793103
233 LPA AMP 0.411765 0.777778
234 NZQ 0.411348 0.926829
235 FA9 0.410714 0.883721
236 AR6 AR6 0.410448 0.819277
237 APU 0.410072 0.86747
238 0DN 0.409524 0.722892
239 5N5 0.409524 0.710843
240 ARU 0.409449 0.755556
241 128 0.408759 0.741935
242 NAD IBO 0.408451 0.823529
243 NJP 0.408451 0.845238
244 5CA 0.408 0.763441
245 DT DT PST 0.407692 0.790698
246 TAD 0.407407 0.837209
247 EP4 0.407407 0.678161
248 TPE 0.40625 0.823529
249 LEU LMS 0.40625 0.729167
250 DT DT DT DT DT 0.40625 0.821429
251 ALF ADP 3PG 0.405797 0.775281
252 AF3 ADP 3PG 0.405797 0.775281
253 LA8 ALF 3PG 0.405797 0.775281
254 A4D 0.40566 0.710843
255 5CD 0.40566 0.698795
256 3DH 0.405405 0.694118
257 NDE 0.405229 0.833333
258 AZD 0.404959 0.793103
259 ARG AMP 0.404412 0.769231
260 NDP 0.404255 0.914634
261 62F 0.403727 0.860465
262 M2T 0.40367 0.662921
263 GSU 0.403101 0.744681
264 AMP NAD 0.402685 0.833333
265 5HU 0.401786 0.819277
266 DUT 0.401709 0.804878
267 D3T 0.401709 0.819277
268 LSS 0.401575 0.747368
269 DSZ 0.401575 0.763441
270 NSS 0.401575 0.763441
271 RGT 0.401515 0.811765
272 TXP 0.401408 0.869048
273 P5F 0.401198 0.865169
274 7DT 0.4 0.829268
275 IMO 0.4 0.783133
Ligand no: 2; Ligand: THM; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 FDM 0.536232 0.8
17 NYM 0.536232 0.835616
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 ATM 0.513514 0.779221
23 DUR 0.508197 0.952381
24 0TT 0.506494 0.926471
25 DT DT DT 0.5 0.833333
26 3YN 0.5 0.837838
27 3R2 0.494118 0.826667
28 TDX 0.494118 0.849315
29 18T 0.494118 0.837838
30 1JB 0.494118 0.837838
31 TRH 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 T3F 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 DWN 0.482759 0.815789
40 5HU 0.478873 0.873239
41 T46 0.477273 0.837838
42 0N2 0.477273 0.805195
43 AZD 0.475 0.792208
44 DT DT PST 0.47191 0.813333
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 AKM 0.456522 0.775
52 FNF 0.456522 0.826667
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 ADS THS THS THS 0.411215 0.746988
70 DPB 0.407407 0.783784
71 TPE 0.406593 0.802632
72 B86 0.405797 0.84507
73 5BT 0.405797 0.84507
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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