Receptor
PDB id Resolution Class Description Source Keywords
3TPV 2.3 Å EC: 2.7.11.1 STRUCTURE OF PHIPA BOUND TO ADP ESCHERICHIA COLI PERSISTENCE MULTIDRUG TOLERANCE HIPA HIPB TRANSFERASE
Ref.: ROLE OF UNUSUAL P LOOP EJECTION AND AUTOPHOSPHORYLA HIPA-MEDIATED PERSISTENCE AND MULTIDRUG TOLERANCE. CELL REP V. 2 518 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE B:500;
Valid;
none;
submit data
135.127 C5 H5 N5 c1[nH...
SO4 B:833;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TPV 2.3 Å EC: 2.7.11.1 STRUCTURE OF PHIPA BOUND TO ADP ESCHERICHIA COLI PERSISTENCE MULTIDRUG TOLERANCE HIPA HIPB TRANSFERASE
Ref.: ROLE OF UNUSUAL P LOOP EJECTION AND AUTOPHOSPHORYLA HIPA-MEDIATED PERSISTENCE AND MULTIDRUG TOLERANCE. CELL REP V. 2 518 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 3TPV - ADE C5 H5 N5 c1[nH]c2c(....
2 3TPT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 3TPV - ADE C5 H5 N5 c1[nH]c2c(....
2 3TPT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 3TPV - ADE C5 H5 N5 c1[nH]c2c(....
2 3TPT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TPV; Ligand: ADE; Similar sites found: 141
This union binding pocket(no: 1) in the query (biounit: 3tpv.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WU6 DKI 0.008521 0.40176 1.31234
2 3WVR AMP 0.001797 0.41054 1.36364
3 3V4S ADP 0.003616 0.43382 1.55039
4 3V4S ATP 0.002447 0.42367 1.55039
5 2IO8 ADP 0.0041 0.41737 1.81818
6 3LXN MI1 0.002357 0.42248 1.88679
7 4P5Z Q7M 0.007614 0.42117 1.93906
8 1XJD STU 0.003029 0.4158 2.02899
9 3KRR DQX 0.009808 0.43439 2.0339
10 4WNK 453 0.006998 0.41446 2.04545
11 1KJ8 ATP 0.003268 0.43702 2.04604
12 1KJ8 GAR 0.003461 0.43702 2.04604
13 4OTH DRN 0.007125 0.40346 2.05279
14 4E1Z 0MX 0.002363 0.42615 2.06186
15 5USZ SKE 0.009457 0.40584 2.07612
16 4CLI 5P8 0.006237 0.4303 2.14067
17 3NDJ SAH 0.02321 0.40753 2.16346
18 3NDJ JHZ 0.02321 0.40753 2.16346
19 3TY5 ADP 0.00175 0.40824 2.17918
20 4TWP AXI 0.005934 0.43228 2.21402
21 1W2D 4IP 0.009739 0.40665 2.26415
22 1W2D ADP 0.001146 0.40544 2.26415
23 2QK4 ATP 0.0005301 0.4114 2.27273
24 5C1P DAL DAL 0.007943 0.40628 2.28758
25 5C1P ADP 0.001608 0.40624 2.28758
26 5HX8 66P 0.001256 0.44338 2.31788
27 4ME6 ADP 0.0003298 0.40707 2.33161
28 2XMY CDK 0.03007 0.41101 2.34899
29 3LXK MI1 0.002078 0.43524 2.44648
30 1EDO NAP 0.01605 0.40178 2.45902
31 4YZC STU 0.01054 0.41355 2.46914
32 5TO8 7FM 0.009001 0.41885 2.48227
33 1GSA ADP 0.002392 0.42592 2.53165
34 5I35 ANP 0.0001535 0.46085 2.54453
35 4IX4 ADP 0.0005577 0.44952 2.57143
36 5W2I ADP 0.00247 0.42706 2.72374
37 5W2I I3P 0.00247 0.42706 2.72374
38 4OCJ NDG 0.00104 0.46115 2.72727
39 2F2U M77 0.006438 0.42112 2.73632
40 1EHI ADP 0.003242 0.41453 2.91777
41 4AZW ATP 0.000009992 0.52495 2.95455
42 5DXT 5H5 0.0005612 0.44725 2.95455
43 4U98 ACP 0.001181 0.42359 2.95455
44 4BTK DTQ 0.003572 0.40881 2.96736
45 2V7O DRN 0.001641 0.40542 2.97619
46 4BHN BH9 0.006335 0.40389 2.99401
47 2BPM 529 0.01344 0.41809 3.01887
48 4BCN T9N 0.00405 0.42628 3.05344
49 2YW2 ATP 0.0005943 0.44833 3.06604
50 4OCV ANP 0.001274 0.43196 3.16623
51 1E4E ADP 0.00497 0.40655 3.207
52 4QMN DB8 0.001198 0.45585 3.22581
53 5BVE 4VG 0.02362 0.41431 3.3241
54 4K33 ACP 0.004666 0.40773 3.38462
55 5NCY 8TK 0.0001806 0.48594 3.40909
56 3UDZ ADP 0.005389 0.40504 3.40909
57 2A19 ANP 0.002017 0.44545 3.42857
58 5U6C 7YS 0.002119 0.42639 3.49206
59 4FG8 ATP 0.004016 0.41246 3.49206
60 4ZS4 ATP 0.003532 0.41293 3.58306
61 2PVF ACP 0.001333 0.42347 3.59281
62 3ETH ATP 0.003572 0.41652 3.63636
63 2IF8 ADP 0.0005289 0.40465 3.63636
64 4GJ3 0XP 0.01153 0.40594 3.64238
65 4AT3 LTI 0.009342 0.40879 3.67893
66 5UOX 8GY 0.005911 0.407 3.69004
67 3W0O ADP 0.0007237 0.45883 3.72493
68 3W0O HY0 0.0007237 0.45883 3.72493
69 3RI1 3RH 0.003608 0.42303 3.83387
70 4UWH JXM 0.0002323 0.44383 3.86364
71 4E93 GUI 0.00721 0.41646 3.97878
72 3VOT ADP 0.0005125 0.42194 4
73 4O4F ATP 0.009034 0.40381 4.03226
74 4O4F IHP 0.009766 0.40379 4.03226
75 2HGS ADP 0.002336 0.42637 4.31818
76 4CC6 L5Y 0.0006 0.40786 4.40252
77 2R7K AMZ 0.01193 0.40269 4.43213
78 2JLD AG1 0.01453 0.40011 4.52381
79 5FI4 5XV 0.0006199 0.45344 4.54545
80 5IQD GNP 0.002134 0.44555 4.59016
81 5IQD RIO 0.002263 0.44555 4.59016
82 1OUK 084 0.02942 0.42627 4.64481
83 1ZP9 ATP 0.001292 0.41823 4.65116
84 1ZTH ADP 0.001506 0.41168 4.65116
85 4NM5 ADP 0.004868 0.41242 4.77454
86 3F7Z 34O 0.003391 0.41013 5.14286
87 2Q7D ANP 0.001808 0.40058 5.20231
88 4WTV ATP 0.002381 0.42418 5.22727
89 3G5D 1N1 0.01759 0.41714 5.24476
90 4RVG SAM 0.01694 0.40983 5.39906
91 1U59 STU 0.0004134 0.44819 5.57491
92 5EOB 5QQ 0.0261 0.40808 5.64263
93 4WB7 ATP 0.01259 0.40889 5.67901
94 5CKW ANP 0.0005896 0.42531 5.68182
95 5DZT AMP 0.0001752 0.41531 5.68182
96 4NZN ANP 0.01536 0.41185 5.75758
97 4NZN 2OU 0.01536 0.41185 5.75758
98 2AQX ATP 0.00322 0.41848 5.88235
99 1PHK ATP 0.006611 0.40122 6.04027
100 4GYI ADP 0.0005563 0.46684 6.04534
101 1TQP ATP 0.003244 0.42185 6.38298
102 1IA9 ANP 0.005255 0.40551 6.42857
103 3K5I ADP 0.007443 0.40086 6.45161
104 3K5I AIR 0.01601 0.40066 6.45161
105 4WHZ 3NL 0.03026 0.4012 6.49351
106 4WB6 ATP 0.006194 0.41259 6.57143
107 3HAV ATP 0.003974 0.42117 6.68896
108 5N87 N66 0.01853 0.40113 6.70927
109 2CSN CKI 0.001404 0.44123 6.73401
110 2XVD AS6 0.003891 0.42454 6.95364
111 1I7A PHE 0.008945 0.40141 7.20721
112 5JFS 6K0 0.01068 0.4164 7.46753
113 1Y57 MPZ 0.004033 0.416 7.72727
114 3NW7 LGV 0.01448 0.41484 7.81759
115 5HCY 60D 0.01162 0.41757 7.85498
116 1OBD ATP 0.002038 0.40726 8.16993
117 4XYM A12 0.002011 0.42344 8.26087
118 3SRV S19 0.001448 0.42176 8.30325
119 4F4P 0SB 0.007663 0.43684 8.42491
120 1AUX AGS 0.003977 0.40623 8.68167
121 4EWH T77 0.005913 0.41496 8.72727
122 4DFU QUE 0.0006047 0.40768 9.00621
123 2BKK ADP 0.001072 0.41952 9.09091
124 5C4L 4XR 0.000246 0.4815 9.96885
125 5C4L SIS 0.001677 0.44384 9.96885
126 4YLL 4E3 0.006747 0.40621 10.5263
127 1RE8 BD2 0.01029 0.42188 10.5714
128 2QCS ANP 0.009807 0.40371 10.5714
129 3FHI ANP 0.01075 0.40192 10.5714
130 2GU8 796 0.004053 0.44796 10.9792
131 4WW7 AMP 0.0003071 0.46285 11.1111
132 5UKL SIX 0.004896 0.41863 11.2903
133 4ANW O92 0.00004999 0.51442 11.5909
134 3IDB ANP 0.006105 0.40811 11.8012
135 5LXT ACP 0.002313 0.42656 11.8881
136 5TDF ADP 0.001181 0.43544 12.3457
137 4AUA 4AU 0.003795 0.4028 13.355
138 4Q5H ANP 0.0006233 0.44973 14.9425
139 3GQI ACP 0.003217 0.41131 15.9292
140 3EKK GS2 0.003797 0.43402 25.4072
141 4PU5 ANP 0.00000003925 0.63496 42.9545
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