Receptor
PDB id Resolution Class Description Source Keywords
3F0T 2 Å EC: 2.7.1.21 CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VI IN COMPLEX WITH N-METHYL-DHBT HERPES SIMPLEX VIRUS (TYPE 1 / STRAIN ORGANISM_COMMON: VIRUS TRANSFERASE THYMIDINE KINASE DNA-SYNTHESIS PET TRACER ATBINDING DNA SYNTHESIS EARLY PROTEIN NUCLEOTIDE-BINDING
Ref.: SYNTHESIS, CRYSTAL STRUCTURE, AND IN VITRO BIOLOGIC EVALUATION OF C-6 PYRIMIDINE DERIVATIVES: NEW LEAD STRUCTURES FOR MONITORING GENE EXPRESSION IN VIVO. NUCLEOSIDES NUCLEOTIDES V. 30 293 2011 NUCLEIC ACIDS
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NCV A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
228.245 C10 H16 N2 O4 CC1=C...
SO4 A:400;
A:401;
A:402;
B:400;
B:401;
B:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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 ENGI Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 THYMIDINE KINASI NTERACTING WITH (NORTH)-METHANOCARBA-THYMIDINE HERPES SIMPLEX VIRUS (TYPE 1/ STRAIN 1ORGANISM_TAXID: 10299 TRANSFERASE THYMIDINE KINASE ANTIVIRAL DRUG ENZYME-PRODRUTHERAPY SUGAR RING PUCKER
Ref.: KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYP 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 (2D)
Ligand no: 1; Ligand: NCV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NCV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NCV; Similar ligands found: 223
No: Ligand Similarity coefficient
1 CCV 0.9556
2 CLU 0.9235
3 BY5 0.9219
4 TRP 0.9194
5 CMU 0.9189
6 9KH 0.9189
7 S3C 0.9163
8 XFE 0.9160
9 B4O 0.9151
10 57O 0.9093
11 ALN 0.9090
12 M3Q 0.9084
13 MUR 0.9082
14 IBC 0.9077
15 ZME 0.9072
16 EXL 0.9070
17 3B4 0.9070
18 CPW 0.9069
19 3Y7 0.9059
20 AM1 0.9058
21 IPD 0.9058
22 IBM 0.9057
23 LIP 0.9029
24 DTR 0.9017
25 HPT 0.8998
26 CGW 0.8998
27 LAO 0.8984
28 L21 0.8982
29 3DT 0.8977
30 KED 0.8977
31 3LJ 0.8974
32 EXR 0.8973
33 QMS 0.8967
34 I4D 0.8966
35 0XT 0.8962
36 5JT 0.8956
37 GL6 0.8955
38 6DP 0.8954
39 G6P 0.8952
40 AIN 0.8950
41 790 0.8948
42 5OF 0.8945
43 OUB 0.8944
44 S7B 0.8936
45 64C 0.8934
46 505 0.8920
47 PVQ 0.8916
48 6J9 0.8914
49 NVU 0.8911
50 DBS 0.8903
51 54X 0.8902
52 5E4 0.8900
53 9UL 0.8897
54 PVK 0.8897
55 2LT 0.8896
56 2KU 0.8894
57 T6Z 0.8892
58 MQB 0.8886
59 G1P 0.8885
60 C9E 0.8883
61 BPY 0.8875
62 CTE 0.8875
63 TRF 0.8874
64 ACE TRP 0.8873
65 FWD 0.8873
66 MXD 0.8873
67 X0T 0.8870
68 4OG 0.8863
69 1QP 0.8858
70 A1Y 0.8857
71 BG6 0.8854
72 5MD 0.8849
73 TNX 0.8848
74 TLF 0.8847
75 NIY 0.8845
76 NLA 0.8843
77 LTN 0.8838
78 ZON 0.8835
79 9GP 0.8835
80 F5C 0.8834
81 A4G 0.8834
82 1VQ 0.8830
83 C0W 0.8830
84 IOS 0.8829
85 RVE 0.8829
86 NAG 0.8826
87 W8G 0.8824
88 512 0.8813
89 M02 0.8812
90 MCY 0.8802
91 XQI 0.8801
92 ZYV 0.8800
93 ITW 0.8800
94 JR2 0.8799
95 A3Q 0.8799
96 6J3 0.8791
97 PLP 0.8791
98 YO5 0.8790
99 6HP 0.8790
100 YTX 0.8788
101 O2Y 0.8787
102 L5E 0.8786
103 DBQ 0.8783
104 9B3 0.8783
105 OX2 0.8776
106 X04 0.8774
107 0DN 0.8772
108 NDG 0.8772
109 ZIQ 0.8770
110 KFN 0.8770
111 F34 0.8768
112 7I2 0.8763
113 ETV 0.8762
114 Q5M 0.8757
115 DAH 0.8746
116 BZE 0.8746
117 22L 0.8745
118 YOF 0.8744
119 DTE 0.8743
120 THM 0.8741
121 3IL 0.8741
122 AY4 0.8737
123 NPA 0.8737
124 3TC 0.8734
125 QZ8 0.8732
126 CWD 0.8728
127 BQ5 0.8727
128 ARP 0.8725
129 ELH 0.8724
130 6ZW 0.8721
131 N3W 0.8716
132 SY4 0.8715
133 WOE 0.8714
134 JP2 0.8713
135 KYN 0.8713
136 LTT 0.8711
137 3D1 0.8710
138 BWD 0.8709
139 96Z 0.8703
140 AC2 0.8702
141 55D 0.8697
142 MDR 0.8696
143 NBG 0.8695
144 PLR 0.8692
145 PRZ 0.8691
146 OSB 0.8690
147 STT 0.8688
148 DUR 0.8684
149 CG8 0.8683
150 2VQ 0.8681
151 MQG 0.8679
152 H7S 0.8677
153 LLT 0.8674
154 TOH 0.8672
155 W29 0.8671
156 CE2 0.8670
157 2UD 0.8670
158 PXP 0.8668
159 I59 0.8667
160 TSR 0.8664
161 M5H 0.8662
162 67Y 0.8662
163 2JK 0.8653
164 IPT 0.8650
165 AH9 0.8647
166 NWD 0.8645
167 PMP 0.8643
168 2LX 0.8638
169 6PB 0.8637
170 UFO 0.8634
171 EYA 0.8628
172 APS 0.8626
173 X1P 0.8626
174 BZM 0.8625
175 CSN 0.8624
176 DDU 0.8619
177 P9I 0.8619
178 M1Z 0.8618
179 GA2 0.8616
180 56N 0.8616
181 AJD 0.8615
182 DCZ 0.8613
183 8DA 0.8612
184 UQ1 0.8611
185 IYR 0.8610
186 LDC 0.8610
187 IWD 0.8608
188 M3E 0.8608
189 AKD 0.8608
190 DE3 0.8607
191 L22 0.8606
192 VXX 0.8605
193 KF5 0.8604
194 8G6 0.8603
195 JTH 0.8601
196 FSU 0.8601
197 SBK 0.8600
198 FF2 0.8596
199 K68 0.8593
200 DEW 0.8592
201 61M 0.8589
202 LAH 0.8589
203 8U3 0.8588
204 C0H 0.8583
205 GRX 0.8581
206 U1K 0.8577
207 TOM 0.8576
208 2CZ 0.8573
209 B2T 0.8573
210 DNA 0.8571
211 25O 0.8570
212 1A7 0.8570
213 KTW 0.8566
214 2K8 0.8565
215 MW5 0.8563
216 GF4 0.8562
217 GMP 0.8550
218 1VK 0.8550
219 GLP 0.8549
220 HBI 0.8545
221 CH9 0.8534
222 8NX 0.8520
223 GFP 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1E2K; Ligand: TMC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1e2k.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1E2K; Ligand: TMC; Similar sites found with APoc: 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 Sequence Similarity
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