Receptor
PDB id Resolution Class Description Source Keywords
2PKK 1.93 Å EC: 2.7.1.20 CRYSTAL STRUCTURE OF M TUBERCULOSIS ADENOSINE KINASE COMPLEX FLURO ADENOSINE MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE 2 FLURO ADENOSTRANSFERASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS COTBSGC
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE: INSIGHTS INTO THE ME AND SPECIFICITY OF THIS NOVEL PROKARYOTIC ENZYME J.BIOL.CHEM. V. 282 27334 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FA A:501;
Valid;
none;
submit data
285.232 C10 H12 F N5 O4 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PVV 2.5 Å EC: 2.7.1.20 MICOBACTERIAL ADENOSINE KINASE IN COMPLEX WITH INHIBITOR MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF MYCOBACTERIAL AN ADENOSINE KINASE BY 7-SUBSTITUTED 7-(HET)ARYL-7-DEA RIBONUCLEOSIDES J.MED.CHEM. V. 57 8268 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
3 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
4 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
3 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
4 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
3 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
4 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
7 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 3B1R - AMP MG n/a n/a
9 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2FA; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 2FA 1 1
2 ADN 0.606557 0.924242
3 XYA 0.606557 0.924242
4 RAB 0.606557 0.924242
5 2FD 0.58209 0.914286
6 IVH 0.567568 0.805195
7 AVV 0.554217 0.844156
8 6CR 0.552239 0.955882
9 1DA 0.5 0.924242
10 5N5 0.492537 0.895522
11 5CD 0.485294 0.880597
12 A4D 0.485294 0.895522
13 26A 0.478261 0.830986
14 MTA 0.472222 0.816901
15 EP4 0.464789 0.794521
16 MTP 0.463768 0.794521
17 6AD 0.458824 0.743902
18 DTA 0.458333 0.805556
19 M2T 0.458333 0.773333
20 6MD 0.457143 0.882353
21 AD3 0.450704 0.924242
22 A 0.447368 0.810811
23 AMP 0.447368 0.810811
24 3DH 0.44 0.816901
25 ZAS 0.428571 0.783784
26 GJV 0.425 0.789474
27 6RE 0.423077 0.8
28 SRA 0.423077 0.769231
29 NFD 0.422018 0.831169
30 TBN 0.42029 0.909091
31 AMP MG 0.417722 0.789474
32 DSH 0.417722 0.786667
33 AOC 0.417722 0.842857
34 5AS 0.414634 0.693182
35 ADP 0.414634 0.813333
36 ABM 0.4125 0.789474
37 J7C 0.4125 0.810811
38 A3N 0.4125 0.857143
39 A2D 0.4125 0.813333
40 APC 0.411765 0.782051
41 MZR 0.411765 0.797101
42 AN2 0.409639 0.802632
43 S4M 0.407407 0.719512
44 7D7 0.405797 0.811594
45 ADX 0.404762 0.73494
46 MHZ 0.404762 0.710843
47 CA0 0.404762 0.792208
48 BA3 0.402439 0.813333
49 MAO 0.402439 0.710843
50 AP2 0.402439 0.782051
51 A12 0.402439 0.782051
52 71V 0.402439 0.7625
53 ATP 0.4 0.813333
54 5X8 0.4 0.805556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PVV; Ligand: HO4; Similar sites found: 154
This union binding pocket(no: 1) in the query (biounit: 4pvv.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0003735 0.55571 None
2 3S9K CIT 0.001859 0.51641 None
3 1LNX URI 0.0151 0.4384 None
4 3KPE TM3 0.03434 0.40997 None
5 4OAS 2SW 0.03235 0.40271 None
6 3KMT SAH 0.0152 0.40113 None
7 2WA4 069 0.001352 0.44816 0.925926
8 3NFZ 3NF 0.001449 0.44692 1.54321
9 2R42 FPS 0.01107 0.41257 1.54321
10 4FWE FAD 0.0001036 0.41211 1.54321
11 1G8S MET 0.004282 0.45358 1.73913
12 4JWX 1N4 0.008925 0.42768 1.78571
13 2Z9V PXM 0.002026 0.45666 1.85185
14 2F2U M77 0.002464 0.44224 1.85185
15 1K0E TRP 0.04188 0.40023 1.85185
16 3SHR CMP 0.002971 0.43879 2.00669
17 1Y9Q MED 0.01222 0.43169 2.08333
18 3QV9 QV7 0.006472 0.43926 2.16049
19 1H82 FAD 0.0003492 0.40998 2.16049
20 2Z1U ATP 0.01129 0.40273 2.16049
21 2BH9 NAP 0.01188 0.40187 2.16049
22 2YVF FAD 0.0009437 0.4006 2.16049
23 3F81 STT 0.001844 0.49468 2.18579
24 1GS5 NLG 0.00005492 0.40488 2.32558
25 1GS5 ANP 0.00005492 0.40488 2.32558
26 3F8C HT1 0.007285 0.43687 2.38095
27 2NCD ADP 0.01125 0.42808 2.46914
28 3PLN U5P 0.01203 0.42183 2.46914
29 2DPY ADP 0.03639 0.41438 2.46914
30 2YP9 SIA CMO 0.009405 0.40407 2.46914
31 1A8S PPI 0.00605 0.42349 2.5641
32 2ORV 4TA 0.001238 0.41352 2.5641
33 3OCZ SRA 0.007164 0.40686 2.67176
34 1Y42 TYR 0.001806 0.45892 2.77778
35 4E28 0MZ 0.004218 0.4479 2.77778
36 4E28 9MZ 0.008649 0.43892 2.77778
37 2IYF UDP 0.03294 0.4128 2.77778
38 1WD4 AHR 0.0366 0.41033 2.77778
39 4E3Q PMP 0.03783 0.40592 2.77778
40 1YBQ BDH 0.03021 0.40421 2.77778
41 2NUN ADP 0.046 0.40496 2.78638
42 1T26 NAI 0.003502 0.40071 2.79503
43 1T26 GBD 0.003502 0.40071 2.79503
44 2BES RES 0.01218 0.40879 2.90698
45 3MAG 3MA 0.0241 0.44185 2.9316
46 3MAG SAH 0.000942 0.43205 2.9316
47 2PR5 FMN 0.006297 0.4055 3.0303
48 4K30 NLG 0.01373 0.41924 3.125
49 2QTR NXX 0.0004224 0.40934 3.1746
50 1M9H NAD 0.0008888 0.40865 3.23741
51 1Z44 NPO 0.007506 0.47964 3.39506
52 2XDQ MGX 0.004767 0.4726 3.39506
53 1Z44 FMN 0.01195 0.40535 3.39506
54 3B6C SDN 0.01986 0.42886 3.4188
55 3LTW HLZ 0.01383 0.42909 3.57143
56 1V6A TRE 0.006009 0.44076 3.61446
57 4C5N PXL 0.00006221 0.46721 3.62319
58 4C5N ACP 0.00007713 0.46698 3.62319
59 1UF5 CDT 0.01515 0.40874 3.63036
60 2Y7P SAL 0.005076 0.43873 3.66972
61 1O9U ADZ 0.001357 0.5018 3.7037
62 1I0Z OXM 0.006079 0.46694 3.7037
63 1V5F FAD 0.0009603 0.43387 3.7037
64 1V5F TPP 0.0009603 0.43387 3.7037
65 2WPW ACO 0.02824 0.40249 3.7037
66 1DBT U5P 0.006375 0.4053 3.76569
67 1ULE GLA GAL NAG 0.01077 0.44654 4
68 2Q8H TF4 0.03778 0.42416 4.01235
69 1QO0 BMD 0.02157 0.41978 4.01235
70 1PEA ACM 0.0366 0.41894 4.01235
71 4DYO SD4 0.01256 0.41644 4.01235
72 3HB5 E2B 0.001501 0.41077 4.01235
73 4ASJ N6A 0.002093 0.40918 4.09556
74 1MZV AMP 0.004831 0.42984 4.25532
75 1Q11 TYE 0.007305 0.43161 4.32099
76 4P4T GDP 0.006365 0.40533 4.32099
77 4HA6 FAD 0.0002782 0.40105 4.32099
78 1MXI SAH 0.0006536 0.44201 4.375
79 4XF6 INS 0.009019 0.41219 4.3956
80 4XF6 LIP 0.009019 0.41219 4.3956
81 4XF6 ADP 0.01174 0.40384 4.3956
82 2XVE FAD 0.0008967 0.40197 4.93827
83 1HPG BOC ALA ALA PRO GLU 0.03949 0.40155 4.93827
84 3PMA SCR 0.007325 0.44682 5.01931
85 1TDF NAP 0.001084 0.4053 5.6962
86 2Z9I GLY ALA THR VAL 0.02259 0.42831 5.8642
87 1OYB FMN 0.0006041 0.42737 5.8642
88 1RZM PEP 0.01339 0.41973 5.8642
89 1K97 ASP 0.0009565 0.41185 5.8642
90 1K97 CIR 0.0009565 0.41185 5.8642
91 1RZM E4P 0.04779 0.40768 5.8642
92 2QV7 ADP 0.02544 0.40471 5.8642
93 1OYB HBA 0.001571 0.40395 5.8642
94 1F1V DHY 0.02471 0.40353 5.88235
95 3RF4 FUN 0.001414 0.46368 6.03448
96 3ZV6 4HB 0.00008153 0.41361 6.04982
97 3ZV6 NAD 0.00007565 0.41324 6.04982
98 3ZPG 5GP 0.002202 0.49056 6.17284
99 3I8P 840 0.005261 0.41572 6.48148
100 3A1I UNU 0.01591 0.40784 6.48148
101 2VAR ANP 0.0000015 0.44619 6.70927
102 1I2B USQ 0.0004458 0.40539 6.79012
103 1I2B UPG 0.0004458 0.40539 6.79012
104 1I2B NAD 0.0004458 0.40539 6.79012
105 4DZ1 DAL 0.03009 0.42091 6.94981
106 2OAT PFM 0.01008 0.4012 7.09877
107 1C1L GAL BGC 0.02752 0.41979 7.29927
108 2QLX RM4 0.02756 0.41975 7.40741
109 1YBH FAD 0.002008 0.40475 7.40741
110 3I6B KDO 0.03952 0.41239 7.77778
111 5A2J ALA PRO ASP THR ARG PRO 0.04219 0.41855 7.78689
112 2RHQ GAX 0.003696 0.40395 8.16327
113 1YRX FMN 0.003821 0.42524 8.26446
114 4RJK PYR 0.01731 0.43589 8.33333
115 1SJW NGV 0.00408 0.42003 8.33333
116 3CQD ATP 0.00001306 0.47289 8.41424
117 4COQ SAN 0.0128 0.43072 8.50202
118 1QD0 RR6 0.001751 0.44354 8.59375
119 2HW1 ANP 0.000000562 0.4546 8.72483
120 2Q37 3AL 0.001319 0.47133 8.83978
121 2V5E SCR 0.007177 0.47137 8.91089
122 2Q1S NAI 0.00008892 0.41382 8.95062
123 2QCX PF1 0.0257 0.41131 9.12547
124 3BY8 MLT 0.01255 0.43685 9.15493
125 1TV5 N8E 0.03152 0.42154 9.25926
126 4WB7 ATP 0.008447 0.41335 9.5679
127 1RKD RIB 0.000000001512 0.64463 9.70874
128 1RKD ADP 0.00000000000001099 0.63429 9.70874
129 2CBZ ATP 0.03325 0.42121 10.5485
130 1SQ5 ADP 0.01259 0.40818 10.7143
131 3CF6 SP1 0.001034 0.4433 10.7784
132 2V6O FAD 0.0002152 0.42658 11.1111
133 3AB4 THR 0.02584 0.41462 11.236
134 2DTJ THR 0.04704 0.40092 11.236
135 4CVN ADP 0.03727 0.41381 12.0419
136 4IXW IXW 0.02102 0.40662 12.2047
137 2FYU FDN 0.003356 0.41566 12.9032
138 4EN4 ATP 0.001526 0.402 13.4615
139 1N9L FMN 0.003855 0.41342 15.5963
140 4F4S EFO 0.001432 0.46344 15.7895
141 3GCM 5GP 0.04184 0.44015 17.0732
142 2XEM SSV 0.0336 0.40863 18.6667
143 1FW1 GSH 0.009918 0.4086 18.9815
144 1VBO MAN MAN MAN 0.03924 0.40754 19.4631
145 1U4J MAN 0.02165 0.43586 19.4915
146 4CCO OGA 0.007779 0.43038 20
147 2E1A MSE 0.01604 0.41179 21.3333
148 1YOA FMN 0.03536 0.44003 21.3836
149 2JG1 ANP 0.00005678 0.40341 25
150 3QDT A2G GAL 0.001177 0.4961 25.8741
151 1T0S BML 0.0004726 0.51647 29.0698
152 1V1A ADP 0.000003293 0.41989 36.8932
153 2C49 ANP 0.0000001326 0.47292 41.7219
154 2C49 ADN 0.000002603 0.41067 41.7219
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