Receptor
PDB id Resolution Class Description Source Keywords
1E9A 1.6 Å EC: 2.7.4.9 HUMAN THYMIDYLATE KINASE COMPLEXED WITH THE BISUBSTRATE INHIBITOR AZTP5A HOMO SAPIENS PHOSPHOTRANSFERASE THYMIDYLATE KINASE P-LOOP TRANSFERASE
Ref.: POTENTIATING AZT ACTIVATION: STRUCTURES OF WILDTYPE AND MUTANT HUMAN THYMIDYLATE KINASE SUGGEST REASONS FOR THE MUTANTS' IMPROVED KINETICS WITH THE HIV PRODRUG METABOLITE AZTMP J.MOL.BIOL. V. 304 43 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
Z5A A:301;
Valid;
none;
submit data
911.327 C20 H24 N10 O22 P5 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NN5 1.5 Å EC: 2.7.4.9 CRYSTAL STRUCTURE OF HUMAN THYMIDYLATE KINASE WITH D4TMP + A HOMO SAPIENS THYMIDYLATE KINASE P-LOOP D4TMP TRANSFERASE
Ref.: STRUCTURES OF HUMAN THYMIDYLATE KINASE IN COMPLEX W PRODRUGS: IMPLICATIONS FOR THE STRUCTURE-BASED DESI NOVEL COMPOUNDS BIOCHEMISTRY V. 42 2568 2003
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1E2Q - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 1E9C - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1NN0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1E2G - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1NN1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 1NMX - FDM C10 H14 F N2 O7 P CC1=CN(C(=....
7 1E2E - AF3 Al F3 F[Al](F)F
8 1NN5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 1E9B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
10 1E2D - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 1E99 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
12 1NMY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
13 2XX3 - TAE C9 H14 N2 O8 P2 CC1=CN(C(=....
14 1NMZ - NYM C10 H16 N3 O7 P CC1=CN(C(=....
15 1E9D - ATM C10 H14 N5 O7 P CC1=CN(C(=....
16 1NN3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1E9A - Z5A C20 H24 N10 O22 P5 CC1=CN(C(=....
18 1E9F - TMP C10 H15 N2 O8 P CC1=CN(C(=....
19 1E9E - TMP C10 H15 N2 O8 P CC1=CN(C(=....
20 1E98 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
21 1E2F - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1E2Q - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 1E9C - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1NN0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1E2G - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1NN1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 1NMX - FDM C10 H14 F N2 O7 P CC1=CN(C(=....
7 1E2E - AF3 Al F3 F[Al](F)F
8 1NN5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 1E9B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
10 1E2D - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 1E99 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
12 1NMY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
13 2XX3 - TAE C9 H14 N2 O8 P2 CC1=CN(C(=....
14 1NMZ - NYM C10 H16 N3 O7 P CC1=CN(C(=....
15 1E9D - ATM C10 H14 N5 O7 P CC1=CN(C(=....
16 1NN3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1E9A - Z5A C20 H24 N10 O22 P5 CC1=CN(C(=....
18 1E9F - TMP C10 H15 N2 O8 P CC1=CN(C(=....
19 1E9E - TMP C10 H15 N2 O8 P CC1=CN(C(=....
20 1E98 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
21 1E2F - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2YOH Ki = 11 uM WMJ C17 H19 N5 O7 CC1=CN(C(=....
2 2YOF Ki = 25 uM 74W C18 H18 Cl F3 N4 O4 S CC1=CN(C(=....
3 2WWF - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 2YOG Ki = 31 uM 74X C18 H18 Cl F3 N4 O4 S CC1=CN(C(=....
5 2V54 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
6 4QGF ic50 = 69 nM 32B C27 H30 Cl N3 O6 CC[C@H](c1....
7 4QG7 ic50 = 10 nM 32K C25 H26 Cl N3 O6 CC1=CN(C(=....
8 4QGH ic50 = 1 nM 32E C28 H31 Cl F N3 O5 CC1=CN(C(=....
9 4GFD Ki = 330 pM 0YB C29 H34 Br N3 O5 CC1=CN(C(=....
10 2CCJ - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 2CCG - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 4HDC ic50 = 1.2 nM 13Y C28 H32 Cl N3 O5 CC1=CN(C(=....
13 4HEJ ic50 = 24000 nM 14D C24 H24 F3 N3 O3 CC1=CN(C(=....
14 4GSY ic50 = 120 nM 0Y5 C25 H24 F3 N3 O5 CC1=CN(C(=....
15 4HLC ic50 = 174 nM T05 C24 H25 N3 O7 S Cc1cccc(c1....
16 4TMK Kd = 20 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
17 1E2Q - TMP C10 H15 N2 O8 P CC1=CN(C(=....
18 1E9C - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 1NN0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1E2G - TMP C10 H15 N2 O8 P CC1=CN(C(=....
21 1NN1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
22 1NMX - FDM C10 H14 F N2 O7 P CC1=CN(C(=....
23 1E2E - AF3 Al F3 F[Al](F)F
24 1NN5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
25 1E9B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 1E2D - TMP C10 H15 N2 O8 P CC1=CN(C(=....
27 1E99 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
28 1NMY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 2XX3 - TAE C9 H14 N2 O8 P2 CC1=CN(C(=....
30 1NMZ - NYM C10 H16 N3 O7 P CC1=CN(C(=....
31 1E9D - ATM C10 H14 N5 O7 P CC1=CN(C(=....
32 1NN3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1E9A - Z5A C20 H24 N10 O22 P5 CC1=CN(C(=....
34 1E9F - TMP C10 H15 N2 O8 P CC1=CN(C(=....
35 1E9E - TMP C10 H15 N2 O8 P CC1=CN(C(=....
36 1E98 - ATM C10 H14 N5 O7 P CC1=CN(C(=....
37 1E2F - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
38 2TMK - ATM C10 H14 N5 O7 P CC1=CN(C(=....
39 3TMK Kd = 135 nM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
40 1TMK - TMP C10 H15 N2 O8 P CC1=CN(C(=....
41 5X8C - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
42 5ZB4 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
43 5ZAX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 5X86 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
45 5X8B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 3UWO ic50 = 20 uM 0DJ C14 H12 N4 O2 CN1c2cc(cn....
47 3UXM ic50 = 17 uM 0DN C10 H13 F N2 O4 CC1=CN(C(=....
48 5UIV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 5XB2 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50 5XB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5XAI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
52 5H56 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
53 5H5B - FLC C6 H5 O7 C(C(=O)[O-....
54 5H5K - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Z5A; Similar ligands found: 148
No: Ligand ECFP6 Tc MDL keys Tc
1 Z5A 1 1
2 4TA 0.775 0.940476
3 T5A 0.615385 0.906977
4 PAX 0.574468 0.917647
5 ADP PO3 0.573913 0.819277
6 ADP ALF 0.554622 0.764045
7 ALF ADP 0.554622 0.764045
8 ADP VO4 0.52459 0.790698
9 VO4 ADP 0.52459 0.790698
10 ADP BMA 0.52381 0.802326
11 ATM 0.517241 0.847059
12 AZD 0.516667 0.837209
13 ATP A A A 0.515385 0.831325
14 DA DT DA DA 0.496644 0.905882
15 AHZ 0.492647 0.76087
16 ABT 0.480315 0.818182
17 NAJ PZO 0.479452 0.915663
18 139 0.478873 0.872093
19 ABM 0.478632 0.77907
20 AR6 AR6 0.477941 0.821429
21 MYR AMP 0.477273 0.8
22 GAP 0.475806 0.802326
23 A A 0.473282 0.8
24 AF3 ADP 3PG 0.471429 0.758242
25 U A 0.469388 0.858824
26 DAL AMP 0.46875 0.833333
27 ADP 0.466667 0.77907
28 A2D 0.466102 0.8
29 AMP 0.465517 0.776471
30 A 0.465517 0.776471
31 M33 0.459016 0.790698
32 AP2 0.458333 0.772727
33 BA3 0.458333 0.8
34 A12 0.458333 0.772727
35 NAJ PYZ 0.456954 0.873563
36 AP5 0.454545 0.8
37 B4P 0.454545 0.8
38 UP5 0.453901 0.847059
39 AMP DBH 0.452555 0.781609
40 ANP 0.452381 0.802326
41 AZZ 0.452174 0.785714
42 APC 0.451613 0.772727
43 PRX 0.451613 0.781609
44 AN2 0.45082 0.790698
45 AT4 0.45082 0.752809
46 A3R 0.450382 0.795455
47 AMP NAD 0.44898 0.833333
48 AD9 0.448 0.761364
49 4TC 0.447552 0.827586
50 ADX 0.447154 0.712766
51 ADS THS THS THS 0.446667 0.844444
52 A4P 0.444444 0.804348
53 A U 0.444444 0.869048
54 ACP 0.443548 0.761364
55 HEJ 0.443548 0.77907
56 ATP 0.443548 0.77907
57 GTA 0.442857 0.8
58 5SV 0.442748 0.766667
59 TYR AMP 0.442029 0.825581
60 5FA 0.44 0.77907
61 AQP 0.44 0.77907
62 APR 0.44 0.77907
63 AR6 0.44 0.77907
64 G A A A 0.439189 0.806818
65 NAD 0.439189 0.833333
66 AP0 0.4375 0.848837
67 1ZZ 0.437037 0.78022
68 SRA 0.436975 0.741573
69 SAP 0.436508 0.744444
70 ADV 0.436508 0.772727
71 RBY 0.436508 0.772727
72 AGS 0.436508 0.744444
73 ARG AMP 0.435714 0.771739
74 AU1 0.435484 0.802326
75 CA0 0.435484 0.781609
76 ATF 0.434109 0.752809
77 NAI 0.433566 0.858824
78 A3D 0.433333 0.845238
79 PO4 PO4 A A A A PO4 0.432836 0.807229
80 9X8 0.432836 0.764045
81 50T 0.432 0.75
82 5AS 0.430894 0.71134
83 T99 0.429688 0.752809
84 TAT 0.429688 0.752809
85 ACQ 0.429688 0.761364
86 PR8 0.42963 0.788889
87 A G 0.42953 0.816092
88 A1R 0.428571 0.795455
89 G3A 0.428571 0.786517
90 ADQ 0.428571 0.781609
91 FAD CNX 0.427746 0.806122
92 UPA 0.427586 0.837209
93 U A G G 0.426667 0.816092
94 5AL 0.426357 0.811765
95 G5P 0.425532 0.786517
96 MAP 0.424242 0.784091
97 CNV FAD 0.423529 0.865169
98 OAD 0.422222 0.802326
99 9ZD 0.421053 0.795455
100 9ZA 0.421053 0.795455
101 FAD NBT 0.421053 0.831579
102 TXE 0.42069 0.837209
103 NMN AMP PO4 0.42 0.891566
104 6YZ 0.419847 0.761364
105 NAQ 0.419355 0.806818
106 48N 0.416667 0.786517
107 LMS 0.416667 0.712766
108 LPA AMP 0.416667 0.78022
109 3OD 0.416058 0.802326
110 AFH 0.415493 0.73913
111 DLL 0.414815 0.811765
112 AHX 0.414815 0.786517
113 NAX 0.413793 0.850575
114 NDC 0.41358 0.827586
115 A22 0.413534 0.790698
116 NAE 0.412903 0.825581
117 U A A U 0.411392 0.858824
118 OMR 0.410959 0.771739
119 OOB 0.410448 0.811765
120 8QN 0.410448 0.811765
121 DT DA DC DG 0.410112 0.897727
122 SRP 0.409091 0.793103
123 WAQ 0.408759 0.795455
124 B5V 0.408759 0.793103
125 DC DG DT DA 0.407821 0.897727
126 ZID 0.407643 0.823529
127 PAJ 0.407407 0.758242
128 A U C C 0.407407 0.870588
129 4AD 0.407407 0.804598
130 B5M 0.407143 0.804598
131 B5Y 0.407143 0.804598
132 VMS 0.406015 0.71875
133 54H 0.406015 0.71875
134 NB8 0.405797 0.786517
135 BIS 0.405797 0.736264
136 ME8 0.405797 0.76087
137 FYA 0.405797 0.811765
138 SON 0.404762 0.793103
139 00A 0.404412 0.775281
140 XAH 0.404255 0.78022
141 TXD 0.40411 0.816092
142 6V0 0.40411 0.848837
143 A C A C 0.402597 0.870588
144 3UK 0.40146 0.802326
145 P6G FDA 0.40113 0.817204
146 FAD NBA 0.401099 0.787879
147 9SN 0.4 0.766667
148 25A 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NN5; Ligand: ANP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1nn5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2CDN ADP 8.95522
Pocket No.: 2; Query (leader) PDB : 1NN5; Ligand: ANP; 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: 1nn5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NN5; Ligand: 2DT; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1nn5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2CDN ADP 8.95522
Pocket No.: 4; Query (leader) PDB : 1NN5; Ligand: 2DT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nn5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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