Receptor
PDB id Resolution Class Description Source Keywords
2JAQ 2.3 Å EC: 2.7.1.76 STRUCTURE OF DEOXYADENOSINE KINASE FROM M. MYCOIDES WITH BOUND DCTP MYCOPLASMA MYCOIDES SUBSP. MYCOIDES SC KINASE TRANSFERASE DEOXYRIBONUCLEOSIDE KINASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF A BACTERIAL DEOXYADENOSINE KINASE REVEALS THE BASIS FOR SUBSTRATE SPECIFICITY. J.MOL.BIOL. V. 366 1615 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCP A:1202;
B:1202;
Valid;
Valid;
none;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JAQ 2.3 Å EC: 2.7.1.76 STRUCTURE OF DEOXYADENOSINE KINASE FROM M. MYCOIDES WITH BOUND DCTP MYCOPLASMA MYCOIDES SUBSP. MYCOIDES SC KINASE TRANSFERASE DEOXYRIBONUCLEOSIDE KINASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF A BACTERIAL DEOXYADENOSINE KINASE REVEALS THE BASIS FOR SUBSTRATE SPECIFICITY. J.MOL.BIOL. V. 366 1615 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JAQ - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JAQ - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JAQ - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCP; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 DCP 1 1
2 YYY 0.884058 1
3 DC 0.760563 0.985714
4 DCM 0.760563 0.985714
5 DCP MG 0.638554 0.905405
6 CTP 0.609756 0.90411
7 DUT 0.609756 0.929577
8 DCZ 0.605634 0.847222
9 LDC 0.605634 0.847222
10 TTP 0.55814 0.891892
11 6U4 0.554348 0.921053
12 CDP 0.535714 0.90411
13 DUD 0.52381 0.929577
14 GCQ 0.511364 0.891892
15 8DG 0.505263 0.875
16 TYD 0.477273 0.891892
17 CPA 0.468468 0.85
18 DOC 0.464286 0.957747
19 7XL 0.462366 0.88
20 CXY 0.46 0.88
21 CGP 0.452174 0.841463
22 C2G 0.447917 0.891892
23 CAR 0.447059 0.890411
24 C 0.447059 0.890411
25 C5P 0.447059 0.890411
26 CDM 0.44 0.858974
27 C5G 0.435644 0.855263
28 DTP 0.43299 0.831169
29 8GD 0.43299 0.875
30 DU 0.430233 0.915493
31 UMP 0.430233 0.915493
32 DGT 0.43 0.848101
33 CDC 0.43 0.77381
34 DG DC 0.416 0.851852
35 TLO 0.415842 0.844156
36 DUP 0.414894 0.90411
37 UTP 0.413043 0.849315
38 0FX 0.411215 0.835443
39 8DD 0.41 0.835443
40 T3F 0.40566 0.835443
41 T3Q 0.40566 0.835443
42 C3P 0.402299 0.876712
43 DDN 0.402299 0.915493
44 C2P 0.402299 0.916667
45 DC DG 0.4 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JAQ; Ligand: DCP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2jaq.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JAQ; Ligand: DCP; Similar sites found: 149
This union binding pocket(no: 2) in the query (biounit: 2jaq.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GVR LMR 0.00005769 0.57549 None
2 4YDS ATP 0.0007183 0.48517 None
3 1S3G AP5 0.00182 0.44127 None
4 2A5J GDP 0.00312 0.43281 None
5 2WIC GNP 0.003898 0.43261 None
6 4WOP CTP 0.004197 0.42274 None
7 1NN5 ANP 0.00008669 0.48759 1.46341
8 1NN5 2DT 0.0158 0.41757 1.46341
9 5BQ5 ADP BEF 0.009735 0.40969 1.5873
10 2DPY ADP 0.004096 0.44618 1.95122
11 4MKF AP5 0.001573 0.44516 1.95122
12 4J0Q GDP 0.002639 0.45059 2.43902
13 4WEI GLC GAL 0.01471 0.42799 2.43902
14 4R2I ANP 0.01713 0.41401 2.43902
15 4PFO ADP 0.003232 0.41326 2.43902
16 3H86 AP5 0.00129 0.44176 2.60417
17 1GOJ ADP 0.00003516 0.56916 2.92683
18 3TMK T5A 0.00001423 0.51729 2.92683
19 5G41 AP5 0.000427 0.4746 2.92683
20 5M04 GDP 0.001044 0.47082 2.92683
21 3WY9 GDP 0.004492 0.43897 2.92683
22 1G7S GDP 0.008365 0.41672 2.92683
23 2ORV 4TA 0.001634 0.40993 2.92683
24 5N69 ADP 0.0005503 0.46303 3.01508
25 4AG5 ADP 0.0001037 0.53455 3.41463
26 4WZ6 ATP 0.0001041 0.53435 3.41463
27 5JCZ GDP 0.007545 0.40408 3.41463
28 4PX9 ADP 0.001688 0.46034 3.90244
29 5KSZ GCP 0.002346 0.4386 3.90244
30 4QOS ADP 0.002518 0.43716 3.90244
31 4NON GDP 0.004434 0.43445 3.90244
32 2HF9 GSP 0.004534 0.4174 3.90244
33 3BER AMP 0.0144 0.4093 3.90244
34 1UKZ ADP 0.001159 0.44242 3.94089
35 1Z0A GDP 0.0005398 0.40471 4.02299
36 3PQC GDP 0.006858 0.41681 4.10256
37 5KSP GDP 0.002422 0.4425 4.21053
38 2ZFI ADP 0.001961 0.45182 4.39024
39 5XDR ADP 0.002369 0.44296 4.39024
40 4LYA ATP 0.002416 0.44256 4.39024
41 1G6O ADP 0.004018 0.42768 4.39024
42 2YOH WMJ 0.0002711 0.40748 4.39024
43 1OXV ANP 0.0001633 0.40432 4.39024
44 5E95 GDP 0.009803 0.4024 4.7619
45 1WQ1 AF3 0.02018 0.41604 4.81928
46 4LC1 GDP 0.0008647 0.46924 4.87805
47 3U6B GDP 0.001996 0.45669 4.87805
48 5JBQ GDP 0.002831 0.44401 4.87805
49 5HR5 FLC 0.001922 0.43165 4.87805
50 3U6K GDP 0.005225 0.43095 4.87805
51 4K81 GTP 0.00376 0.41361 4.87805
52 2BVN GNP 0.008479 0.40876 4.87805
53 4PJ3 ANP 0.008521 0.40867 4.87805
54 4PC3 GDP 0.008934 0.40772 4.87805
55 1LVG ADP 0.000102 0.40245 5.05051
56 4PPF FLC 0.00008234 0.55379 5.36585
57 3NHB ADP 0.0002975 0.51005 5.36585
58 1SQ5 ADP 0.0002896 0.48658 5.36585
59 5GJC ATP 0.0006685 0.47471 5.36585
60 3FB4 AP5 0.000914 0.45441 5.36585
61 1E2K TMC 0.00001526 0.42349 5.36585
62 3A1S GDP 0.01166 0.40981 5.36585
63 1FNN ADP 0.008208 0.40248 5.36585
64 1JJ7 ADP 0.00009268 0.54455 5.85366
65 1JI0 ATP 0.0001786 0.51631 5.85366
66 5HCN GCP 0.000817 0.46506 5.85366
67 5FTB ANP 0.003798 0.42882 5.85366
68 1Z6T ADP 0.003162 0.42439 5.85366
69 5GOE GDP 0.006098 0.4192 5.85366
70 5IRN ADP 0.005093 0.4189 5.85366
71 4YS0 ADP 0.005868 0.41238 5.85366
72 5FHD ADP ALF 0.007141 0.40185 5.85366
73 1W7J ADP BEF 0.0006212 0.45596 5.96026
74 5MZN ADP 0.005131 0.44112 6.34146
75 4DKX GDP 0.004176 0.43573 6.34146
76 4R98 GNH 0.01111 0.41485 6.34146
77 2C04 GCP 0.005546 0.40656 6.34146
78 4YLG GDP 0.006636 0.40999 6.35838
79 4QM7 GTP 0.00003625 0.43355 6.43275
80 1UPT GTP 0.001133 0.42279 6.43275
81 2J59 GTP 0.002694 0.41316 6.62651
82 1O3Y GTP 0.003339 0.40932 6.62651
83 1S9D GDP 0.002052 0.44595 6.70732
84 5LB3 ADP 0.0002794 0.49957 6.82927
85 2OFW ADX 0.0003675 0.47055 6.82927
86 1G3Q ADP 0.008888 0.41546 6.82927
87 2QG6 NMN 0.003031 0.41755 7.03518
88 1R4A GNP 0.002018 0.42008 7.27273
89 4YMU ATP 0.000513 0.48632 7.31707
90 3BFV ADP 0.002987 0.44287 7.31707
91 1M7G ADP 0.001936 0.42725 7.31707
92 1M7G ADX 0.002965 0.42225 7.31707
93 4ZNL BEF ADP 0.005922 0.42392 7.80488
94 1TQ4 GDP 0.007385 0.40122 7.80488
95 2PEZ DAT 0.001442 0.43699 7.82123
96 5TAR GDP 0.001046 0.45031 8.10811
97 5TB5 GDP 0.0007157 0.40009 8.10811
98 2CBZ ATP 0.00005828 0.55396 8.29268
99 2ZE7 DST 0.001224 0.43249 8.29268
100 1K6M AGS 0.001738 0.42099 8.29268
101 2ZE7 AMP 0.004109 0.40892 8.29268
102 3IIJ ADP 0.0002729 0.4037 8.33333
103 3GJ0 GDP 0.001643 0.45558 8.78049
104 3GJ8 GDP 0.002594 0.44108 8.78049
105 2B8T THM 0.00128 0.4212 8.78049
106 4BQS ADP 0.001525 0.45717 9.09091
107 5L3V GDP 0.002345 0.43861 9.26829
108 4HI0 GDP 0.003361 0.41589 9.26829
109 2WJG GDP 0.008162 0.42144 9.57447
110 2NCD ADP 0.00007925 0.53968 9.7561
111 2G77 AF3 0.01773 0.41537 9.7561
112 1HTW ADP 0.000449 0.40253 10.1266
113 1QF9 C5P 0.001238 0.44506 10.2439
114 4IEE AGS 0.003494 0.44447 10.2439
115 5L3S G 0.01076 0.42837 10.2439
116 4R43 GDP 0.0166 0.40626 10.2439
117 2A5F GTP 0.003021 0.41283 10.2857
118 2BIF SIN 0.002101 0.44173 10.7317
119 2BIF ANP 0.004435 0.41737 10.7317
120 2V54 TYD 0.001383 0.40623 10.7843
121 3LXR GDP 0.009148 0.41095 10.8108
122 1GXU 2HP 0.002843 0.44973 10.989
123 4CVN ADP 0.000206 0.51312 10.9948
124 3N5C GDP 0.002122 0.45013 11.1111
125 1WDT GTP 0.005991 0.40847 11.2195
126 2BCG GDP 0.008288 0.40229 11.2195
127 2W83 GTP 0.003088 0.41072 11.6883
128 3QXC ATP 0.005171 0.40631 12.6829
129 3VRV YSD 0.02042 0.40198 13.1707
130 1P72 ADP 0.00009694 0.48714 14.1463
131 3DOE GTP 0.003995 0.40611 15.1515
132 4TMK T5A 0.00006036 0.49753 17.561
133 1J2J GTP 0.002684 0.41322 17.7778
134 3B9Q MLI 0.0002186 0.52122 18.0488
135 4QRH 0O2 0.0008903 0.42233 19.0244
136 1ZUI SKM 0.0004216 0.46406 19.0476
137 3KTA AP5 0.006551 0.41389 21.9653
138 4ZG4 VO4 ADP 0.002568 0.41401 23.4146
139 4MKG AP5 0.000809 0.45673 23.9631
140 4LPS GDP 0.002571 0.44126 24.3902
141 2RGX AP5 0.0002777 0.47953 25.8537
142 1ZIN AP5 0.001314 0.44749 26.3415
143 2VB6 ADP BEF 0.002485 0.4146 28.8591
144 1UJ2 C5P 0.00216 0.42218 36.5854
145 1UJ2 ADP 0.004536 0.40869 36.5854
146 4GFD 0YB 0.004564 0.40541 37.561
147 5H56 ADP 0.00001329 0.52043 41.5385
148 5H56 TYD 0.00001329 0.52043 41.5385
149 1OE0 TTP 0.0000000001301 0.72383 45.8537
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