Receptor
PDB id Resolution Class Description Source Keywords
4L5B 1.94 Å EC: 2.7.1.74 HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE DI-43 HOMO SAPIENS PHOSPHORYL TRANSFER PHOSPHORYLATION DEOXYCYTIDINE KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF NEW DEOXYCYTIDINE KINASE INHIBITORS NONINVASIVE IN VIVO EVALUATION USING POSITRON EMISS TOMOGRAPHY. J.MED.CHEM. V. 56 6696 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1UX B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
475.627 C22 H29 N5 O3 S2 CCCc1...
UDP A:302;
B:302;
Valid;
Valid;
none;
none;
submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Q1A 1.9 Å EC: 2.7.1.74 HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE INHIBI [5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYT HIAZOL-2-YL)-2-METHOXYPHENOXY]ETHANOL} HOMO SAPIENS PHOSPHORYL TRANSFER PHOSPHORYLATION DEOXYCYTIDINE TRANSFEINHIBITOR COMPLEX KINASE TRANSFERASE-TRANSFERASE INHIBITO
Ref.: STRUCTURE-GUIDED DEVELOPMENT OF DEOXYCYTIDINE KINAS INHIBITORS WITH NANOMOLAR AFFINITY AND IMPROVED MET STABILITY. J.MED.CHEM. V. 57 9480 2014
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4L5B - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 4KCG - 1QC C21 H28 N6 O4 S3 CCCc1c(nc(....
3 2ZI4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 4JLK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2NO7 - LDC C9 H13 N3 O4 C1[C@H]([C....
6 4Q18 Ki = 735 nM 2XJ C22 H29 N5 O3 S2 CCCc1c(nc(....
7 2NO0 - GEO C9 H11 F2 N3 O4 C1=CN(C(=O....
8 1P5Z - AR3 C9 H13 N3 O5 C1=CN(C(=O....
9 2ZI7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 4Q1E Ki = 6.8 nM 2Y7 C19 H22 F N5 O2 S2 Cc1c(nc(s1....
11 1P62 - GEO C9 H11 F2 N3 O4 C1=CN(C(=O....
12 2NO1 - DCZ C9 H13 N3 O4 C1[C@@H]([....
13 4JLM Ki = 6.1 nM 1NN C19 H22 F N5 O2 S2 CCc1c(nc(s....
14 2ZIA - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
15 4Q1A Ki = 0.5 nM 2XZ C20 H25 N5 O3 S2 CCCc1c(nc(....
16 3QEO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
17 1P61 - DCZ C9 H13 N3 O4 C1[C@@H]([....
18 3QEN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
19 4Q1C Ki = 2 nM 2XM C21 H27 N5 O4 S2 CCCc1c(nc(....
20 3KFX - MCY C10 H15 N3 O4 CC1=CN(C(=....
21 3IPX ic50 = 120 nM B86 C9 H12 F N3 O4 C1[C@@H]([....
22 4Q1D Ki = 16.6 nM 2Y1 C21 H26 F N5 O2 S2 CCCc1c(nc(....
23 2ZI3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 4Q19 Ki = 8.9 nM 2XL C18 H21 N5 O2 S2 CCCc1c(nc(....
25 2NO6 - ETV C8 H10 F N3 O3 S C1[C@H](O[....
26 2NO9 - LTT C8 H11 N3 O4 C1[C@H](O[....
27 3HP1 - LLT C10 H14 N2 O5 CC1=CN(C(=....
28 4Q1F Ki = 9.2 nM 2XN C20 H26 N6 O4 S3 Cc1c(nc(s1....
29 3MJR - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
30 2NOA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 2ZI6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
32 2ZI5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
33 4Q1B Ki = 1.9 nM 2Y0 C20 H26 N6 O3 S3 CCCc1c(nc(....
34 4JLJ Ki = 726.4 nM 1NM C17 H18 F N5 O2 S2 COc1ccc(cc....
35 4JLN Ki = 1.5 nM 18V C20 H24 F N5 O2 S2 CCCc1c(nc(....
36 3QEJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
37 1P60 - DCZ C9 H13 N3 O4 C1[C@@H]([....
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4L5B - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 4KCG - 1QC C21 H28 N6 O4 S3 CCCc1c(nc(....
3 2ZI4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 4JLK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2NO7 - LDC C9 H13 N3 O4 C1[C@H]([C....
6 4Q18 Ki = 735 nM 2XJ C22 H29 N5 O3 S2 CCCc1c(nc(....
7 2NO0 - GEO C9 H11 F2 N3 O4 C1=CN(C(=O....
8 1P5Z - AR3 C9 H13 N3 O5 C1=CN(C(=O....
9 2ZI7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 4Q1E Ki = 6.8 nM 2Y7 C19 H22 F N5 O2 S2 Cc1c(nc(s1....
11 1P62 - GEO C9 H11 F2 N3 O4 C1=CN(C(=O....
12 2NO1 - DCZ C9 H13 N3 O4 C1[C@@H]([....
13 4JLM Ki = 6.1 nM 1NN C19 H22 F N5 O2 S2 CCc1c(nc(s....
14 2ZIA - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
15 4Q1A Ki = 0.5 nM 2XZ C20 H25 N5 O3 S2 CCCc1c(nc(....
16 3QEO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
17 1P61 - DCZ C9 H13 N3 O4 C1[C@@H]([....
18 3QEN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
19 4Q1C Ki = 2 nM 2XM C21 H27 N5 O4 S2 CCCc1c(nc(....
20 3KFX - MCY C10 H15 N3 O4 CC1=CN(C(=....
21 3IPX ic50 = 120 nM B86 C9 H12 F N3 O4 C1[C@@H]([....
22 4Q1D Ki = 16.6 nM 2Y1 C21 H26 F N5 O2 S2 CCCc1c(nc(....
23 2ZI3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 4Q19 Ki = 8.9 nM 2XL C18 H21 N5 O2 S2 CCCc1c(nc(....
25 2NO6 - ETV C8 H10 F N3 O3 S C1[C@H](O[....
26 2NO9 - LTT C8 H11 N3 O4 C1[C@H](O[....
27 3HP1 - LLT C10 H14 N2 O5 CC1=CN(C(=....
28 4Q1F Ki = 9.2 nM 2XN C20 H26 N6 O4 S3 Cc1c(nc(s1....
29 3MJR - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
30 2NOA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 2ZI6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
32 2ZI5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
33 4Q1B Ki = 1.9 nM 2Y0 C20 H26 N6 O3 S3 CCCc1c(nc(....
34 4JLJ Ki = 726.4 nM 1NM C17 H18 F N5 O2 S2 COc1ccc(cc....
35 4JLN Ki = 1.5 nM 18V C20 H24 F N5 O2 S2 CCCc1c(nc(....
36 3QEJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
37 1P60 - DCZ C9 H13 N3 O4 C1[C@@H]([....
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4L5B - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 4KCG - 1QC C21 H28 N6 O4 S3 CCCc1c(nc(....
3 2ZI4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 4JLK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2NO7 - LDC C9 H13 N3 O4 C1[C@H]([C....
6 4Q18 Ki = 735 nM 2XJ C22 H29 N5 O3 S2 CCCc1c(nc(....
7 2NO0 - GEO C9 H11 F2 N3 O4 C1=CN(C(=O....
8 1P5Z - AR3 C9 H13 N3 O5 C1=CN(C(=O....
9 2ZI7 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
10 4Q1E Ki = 6.8 nM 2Y7 C19 H22 F N5 O2 S2 Cc1c(nc(s1....
11 1P62 - GEO C9 H11 F2 N3 O4 C1=CN(C(=O....
12 2NO1 - DCZ C9 H13 N3 O4 C1[C@@H]([....
13 4JLM Ki = 6.1 nM 1NN C19 H22 F N5 O2 S2 CCc1c(nc(s....
14 2ZIA - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
15 4Q1A Ki = 0.5 nM 2XZ C20 H25 N5 O3 S2 CCCc1c(nc(....
16 3QEO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
17 1P61 - DCZ C9 H13 N3 O4 C1[C@@H]([....
18 3QEN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
19 4Q1C Ki = 2 nM 2XM C21 H27 N5 O4 S2 CCCc1c(nc(....
20 3KFX - MCY C10 H15 N3 O4 CC1=CN(C(=....
21 3IPX ic50 = 120 nM B86 C9 H12 F N3 O4 C1[C@@H]([....
22 4Q1D Ki = 16.6 nM 2Y1 C21 H26 F N5 O2 S2 CCCc1c(nc(....
23 2ZI3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 4Q19 Ki = 8.9 nM 2XL C18 H21 N5 O2 S2 CCCc1c(nc(....
25 2NO6 - ETV C8 H10 F N3 O3 S C1[C@H](O[....
26 2NO9 - LTT C8 H11 N3 O4 C1[C@H](O[....
27 3HP1 - LLT C10 H14 N2 O5 CC1=CN(C(=....
28 4Q1F Ki = 9.2 nM 2XN C20 H26 N6 O4 S3 Cc1c(nc(s1....
29 3MJR - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
30 2NOA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 2ZI6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
32 2ZI5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
33 4Q1B Ki = 1.9 nM 2Y0 C20 H26 N6 O3 S3 CCCc1c(nc(....
34 4JLJ Ki = 726.4 nM 1NM C17 H18 F N5 O2 S2 COc1ccc(cc....
35 4JLN Ki = 1.5 nM 18V C20 H24 F N5 O2 S2 CCCc1c(nc(....
36 3QEJ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
37 1P60 - DCZ C9 H13 N3 O4 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1UX; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 1UX 1 1
2 2XZ 0.792683 0.914286
3 18V 0.75 0.859155
4 2XJ 0.719101 0.985507
5 1QC 0.692308 0.711111
6 2XM 0.686047 0.885714
7 2XL 0.674699 0.882353
8 1NN 0.611111 0.830986
9 1NO 0.505263 0.802817
10 2Y0 0.485437 0.7
11 2Y1 0.446602 0.805556
12 1NM 0.443299 0.8
Ligand no: 2; Ligand: UDP; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 UDP 1 1
2 UTP 0.892308 1
3 UNP 0.8 0.970149
4 U5P 0.78125 0.984615
5 U 0.78125 0.984615
6 UPU 0.72973 0.940298
7 2KH 0.722222 0.970149
8 44P 0.720588 0.955882
9 UFM 0.717949 0.941176
10 GDU 0.717949 0.941176
11 URM 0.717949 0.927536
12 660 0.717949 0.927536
13 UPG 0.717949 0.941176
14 GUD 0.717949 0.941176
15 UDP UDP 0.714286 0.939394
16 UPP 0.705128 0.941176
17 UDH 0.705128 0.864865
18 U2F 0.691358 0.888889
19 UFG 0.691358 0.888889
20 UPF 0.691358 0.888889
21 UAD 0.670732 0.941176
22 UDX 0.670732 0.941176
23 3UC 0.658824 0.888889
24 USQ 0.654762 0.820513
25 UGB 0.654762 0.955224
26 UGA 0.654762 0.955224
27 G3N 0.647059 0.914286
28 UDM 0.636364 0.914286
29 URI 0.625 0.863636
30 UD1 0.622222 0.927536
31 UD2 0.622222 0.927536
32 Y6W 0.607143 0.888889
33 CDP 0.605263 0.942029
34 HP7 0.591398 0.941176
35 UD7 0.591398 0.927536
36 MJZ 0.585106 0.914286
37 IUG 0.583333 0.810127
38 F5G 0.578947 0.927536
39 12V 0.578947 0.901408
40 HWU 0.578947 0.901408
41 F5P 0.578947 0.914286
42 UD4 0.578947 0.914286
43 CJB 0.573529 0.820895
44 UDZ 0.571429 0.853333
45 DUD 0.571429 0.913043
46 UP5 0.571429 0.853333
47 U U 0.563218 0.955224
48 EPZ 0.56 0.914286
49 5GW 0.559524 0.942029
50 EPU 0.554455 0.901408
51 EEB 0.554455 0.901408
52 U3P 0.547945 0.939394
53 UA3 0.547945 0.939394
54 4TC 0.544554 0.831169
55 HF4 0.54321 0.942029
56 CTP 0.54321 0.942029
57 CSQ 0.531915 0.851351
58 CSV 0.531915 0.851351
59 DUT 0.52439 0.913043
60 4GW 0.516484 0.915493
61 UMA 0.513761 0.914286
62 U4S 0.513158 0.753425
63 U2P 0.506667 0.954545
64 U2S 0.5 0.767123
65 U3S 0.5 0.753425
66 PUP 0.48913 0.913043
67 U21 0.486957 0.810127
68 U20 0.486957 0.810127
69 U22 0.486957 0.790123
70 DKX 0.486486 0.746479
71 U1S 0.482759 0.75
72 A U 0.481132 0.805195
73 2QR 0.478632 0.822785
74 5FU 0.474359 0.914286
75 G U 0.472222 0.7875
76 8OD 0.47191 0.851351
77 C5G 0.468085 0.888889
78 7XL 0.465909 0.888889
79 U U U U 0.461538 0.940298
80 UMF 0.461538 0.857143
81 G8D 0.460674 0.855263
82 UTP U U U 0.456522 0.895522
83 2TU 0.452055 0.774648
84 4RA 0.451613 0.855263
85 C2G 0.450549 0.901408
86 DU 0.45 0.898551
87 UMP 0.45 0.898551
88 C 0.45 0.927536
89 CAR 0.45 0.927536
90 C5P 0.45 0.927536
91 UAG 0.448 0.864865
92 CDC 0.446809 0.777778
93 5BU 0.444444 0.914286
94 UD0 0.444444 0.844156
95 N3E 0.440476 0.733333
96 UC5 0.440476 0.9
97 UUA 0.438356 0.772727
98 DUP 0.431818 0.887324
99 2GW 0.431373 0.901408
100 M7G 0.430108 0.780488
101 CNU 0.428571 0.927536
102 CDM 0.427083 0.842105
103 H6Y 0.425532 0.851351
104 16B 0.421687 0.888889
105 S5P 0.419753 0.915493
106 8GT 0.419355 0.855263
107 CXY 0.418367 0.888889
108 UPA 0.418182 0.842105
109 U2G 0.410714 0.822785
110 U A A U 0.409836 0.842105
111 UML 0.408759 0.810127
112 UP6 0.407407 0.871429
113 M7M 0.40625 0.771084
114 1GW 0.40367 0.864865
115 BMP 0.402439 0.970149
116 APU 0.401786 0.828947
117 PMP UD1 0.401575 0.7875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Q1A; Ligand: 2XZ; 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: 4q1a.bio1) has 149 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4Q1A; Ligand: UDP; 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: 4q1a.bio1) has 149 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4Q1A; Ligand: UDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4q1a.bio1) has 150 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4Q1A; Ligand: 2XZ; 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: 4q1a.bio1) has 150 residues
No: Leader PDB Ligand Sequence Similarity
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