-->
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...
View in 3D viewer
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: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 2FA 1 1
2 HFD 0.626667 0.866667
3 ADN 0.606557 0.924242
4 RAB 0.606557 0.924242
5 XYA 0.606557 0.924242
6 2FD 0.58209 0.914286
7 IVH 0.567568 0.805195
8 AVV 0.554217 0.844156
9 6CR 0.552239 0.955882
10 1DA 0.5 0.924242
11 EO7 0.5 0.741176
12 5N5 0.492537 0.895522
13 5CD 0.485294 0.880597
14 A4D 0.485294 0.895522
15 26A 0.478261 0.830986
16 MTA 0.472222 0.816901
17 EP4 0.464789 0.794521
18 MTP 0.463768 0.794521
19 6AD 0.458824 0.743902
20 DTA 0.458333 0.805556
21 M2T 0.458333 0.773333
22 6MD 0.457143 0.882353
23 AD3 0.450704 0.924242
24 LMS 0.447368 0.714286
25 AMP 0.447368 0.810811
26 A 0.447368 0.810811
27 3DH 0.44 0.816901
28 ZAS 0.428571 0.783784
29 GJV 0.425 0.789474
30 6RE 0.423077 0.8
31 SRA 0.423077 0.769231
32 FTU 0.422535 0.969697
33 NFD 0.422018 0.831169
34 TBN 0.42029 0.909091
35 AOC 0.417722 0.842857
36 DSH 0.417722 0.786667
37 ADP 0.414634 0.813333
38 5AS 0.414634 0.693182
39 ABM 0.4125 0.789474
40 A2D 0.4125 0.813333
41 A3N 0.4125 0.857143
42 J7C 0.4125 0.810811
43 MZR 0.411765 0.797101
44 APC 0.411765 0.782051
45 AN2 0.409639 0.802632
46 S4M 0.407407 0.719512
47 7D7 0.405797 0.811594
48 ADX 0.404762 0.73494
49 MHZ 0.404762 0.710843
50 CA0 0.404762 0.792208
51 EKK 0.402778 0.940298
52 BA3 0.402439 0.813333
53 AP2 0.402439 0.782051
54 71V 0.402439 0.7625
55 MAO 0.402439 0.710843
56 A12 0.402439 0.782051
57 5X8 0.4 0.805556
58 ATP 0.4 0.813333
59 HEJ 0.4 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PVV; Ligand: HO4; Similar sites found with APoc: 170
This union binding pocket(no: 1) in the query (biounit: 4pvv.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 2ALG DAO None
2 4X9D U5P None
3 1HBK MYR None
4 6BOC EU7 None
5 1LNX URI None
6 6BOC RIM None
7 3KPE TM3 None
8 3ZZQ TRP None
9 4OAS 2SW None
10 5O0J GLC 1.54321
11 5O0J 8BR 1.54321
12 1EI6 PPF 1.54321
13 2R42 FPS 1.54321
14 5Z21 OXM 1.85185
15 2HHP FLC 1.85185
16 2RIO ADP 1.85185
17 6DXS HJ7 1.85185
18 4H3P ANP 1.85185
19 1K0E TRP 1.85185
20 1H5R THM 2.04778
21 3DRW AMP 2.16049
22 6BMS POV 2.16049
23 4QDI ATP 2.16049
24 4U0S ADP 2.16049
25 2HK9 SKM 2.18182
26 4LSJ LSJ 2.32558
27 2DPY ADP 2.46914
28 5OD2 GLC 2.77778
29 5OD2 5ID 2.77778
30 1Q19 SSC 2.77778
31 1ONX ASP 2.77778
32 6BR8 6OU 2.77778
33 1YQT ADP 2.77778
34 4XJ6 GH3 2.77778
35 2IYF UDP 2.77778
36 3ZL8 ADP 2.77778
37 1WD4 AHR 2.77778
38 4E3Q PMP 2.77778
39 1YBQ BDH 2.77778
40 2NUN ADP 2.78638
41 5YSQ INS 2.7972
42 4U00 ADP 2.86885
43 5GVR LMR 2.99145
44 1LVW TYD 3.05085
45 1B0U ATP 3.05344
46 3GTD MLI 3.08642
47 1VBH PEP 3.08642
48 1XMV ADP 3.08642
49 3GQI ACP 3.09735
50 3QPB R1P 3.19149
51 4GLW NMN 3.27869
52 4RW3 SHV 3.31126
53 1TIQ COA 3.33333
54 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.34728
55 2JGV ADP 3.39506
56 1KC7 PPR 3.39506
57 5ZXD ATP 3.39506
58 4O6M C5P 3.39506
59 3LXN MI1 3.39506
60 3B6C SDN 3.4188
61 6CI9 F3V 3.4749
62 1V6A TRE 3.61446
63 4C5N ACP 3.62319
64 4C5N PXL 3.62319
65 3SE5 ANP 3.65854
66 2WPW ACO 3.7037
67 5MVR ADP 3.7037
68 4C1W SLT 3.7234
69 1Y63 ADP 3.80435
70 3ZS7 ATP 4
71 1SBR VIB 4
72 5W6Y TRP 4.11392
73 2DT9 THR 4.19162
74 2UW1 GVM 4.32099
75 4URX FK1 4.32432
76 4XF6 LIP 4.3956
77 4XF6 INS 4.3956
78 4XF6 ADP 4.3956
79 2V5K OXM 4.52962
80 6CGN DA 4.62963
81 4UX9 ANP 4.62963
82 5O5Y GLC 4.93827
83 4IA6 EIC 4.93827
84 1HPG BOC ALA ALA PRO GLU 4.93827
85 1S8G DAO 4.95868
86 2CIX CEJ 5.01672
87 3PMA SCR 5.01931
88 3HP9 CF1 5.24691
89 2OS2 OGA 5.24691
90 1V8K ANP 5.24691
91 3V2U ATP 5.24691
92 4K7O EKZ 5.35714
93 4MGA 27L 5.4902
94 4GO7 THR 5.5
95 5ZBL AMP 5.55556
96 5I34 GDP 5.55556
97 2BHW XAT 5.60345
98 5UGW GSH 5.71429
99 2Z9I GLY ALA THR VAL 5.8642
100 2QV7 ADP 5.8642
101 2W41 ADP 5.8642
102 2IS6 ADP 6.17284
103 1XZ3 ICF 6.32184
104 4YJ1 ADP 6.48148
105 5LX9 OLB 6.51466
106 5LX9 OLA 6.51466
107 2VAR AMP 6.70927
108 2VAR ANP 6.70927
109 2VAR KDG 6.70927
110 2VAR KDF 6.70927
111 6H5E ANP 6.77291
112 3QO8 SSA 6.79012
113 1GPM AMP 6.79012
114 4DZ1 DAL 6.94981
115 1G6H ADP 7.00389
116 4L9I 8PR 7.09877
117 2EB5 OXL 7.11611
118 5BU2 ADP 7.71605
119 3I6B KDO 7.77778
120 1XPJ TLA 7.93651
121 5N69 ADP 8.0402
122 5URY PAM 8.21918
123 3CQD ATP 8.41424
124 3O01 DXC 8.44156
125 3NC9 TR3 8.6262
126 1OXV ANP 8.64198
127 5UPK ANP 8.64865
128 2HW1 FRU 8.72483
129 2HW1 ANP 8.72483
130 1UA4 BGC 8.95062
131 1UA4 GLC 8.95062
132 1UA4 AMP 8.95062
133 4HE2 AMP 8.95062
134 2VWT PYR 8.98876
135 1TV5 N8E 9.25926
136 5W7B MYR 9.25926
137 1RKD ADP 9.70874
138 1RKD RIB 9.70874
139 5KDS A2G THR ALA PRO GLY GLY NAG SIA 9.87654
140 5C1M OLC 10.1351
141 1YRE COA 10.1523
142 3AQT RCO 10.2041
143 2J5V PCA 10.4938
144 2CBZ ATP 10.5485
145 4JWK CTN 10.8808
146 3AB4 THR 11.236
147 2DTJ THR 11.236
148 2AWN ADP 11.2861
149 4CVN ADP 12.0419
150 1KK8 BEF ADP 12.9496
151 5LWY OLB 13.0841
152 4EN4 GT0 13.4615
153 4EN4 ATP 13.4615
154 4EN4 GT1 13.4615
155 2BHZ MAL 13.8889
156 5HWV MBN 15.3846
157 3GCM 5GP 17.0732
158 2XEM SSV 18.6667
159 1VBO MAN MAN MAN 19.4631
160 1U4J MAN 19.4915
161 3ZC7 ATP 20.6349
162 2JG1 ANP 25
163 2JG1 TA6 25
164 1T0S BML 29.0698
165 1V1A ADP 36.8932
166 1V1A KDG 36.8932
167 4XDA RIB 39.1586
168 4XDA ADP 39.1586
169 2C49 ANP 41.7219
170 2C49 ADN 41.7219
Pocket No.: 2; Query (leader) PDB : 4PVV; Ligand: HO4; 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: 4pvv.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback