Receptor
PDB id Resolution Class Description Source Keywords
4M52 2.4 Å EC: 1.8.1.4 STRUCTURE OF MTB LPD BOUND TO SL827 MYCOBACTERIUM TUBERCULOSIS OXIDOREDUCTASE FLAVOPROTEIN GLYCOLYSIS REDOX-ACTIVE CENTE
Ref.: LIPOAMIDE CHANNEL-BINDING SULFONAMIDES SELECTIVELY MYCOBACTERIAL LIPOAMIDE DEHYDROGENASE. BIOCHEMISTRY V. 52 9375 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:501;
C:501;
D:501;
B:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
M52 A:502;
D:502;
C:502;
B:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 140 nM
429.289 C15 H17 Br N4 O4 S C[N@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M52 2.4 Å EC: 1.8.1.4 STRUCTURE OF MTB LPD BOUND TO SL827 MYCOBACTERIUM TUBERCULOSIS OXIDOREDUCTASE FLAVOPROTEIN GLYCOLYSIS REDOX-ACTIVE CENTE
Ref.: LIPOAMIDE CHANNEL-BINDING SULFONAMIDES SELECTIVELY MYCOBACTERIAL LIPOAMIDE DEHYDROGENASE. BIOCHEMISTRY V. 52 9375 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3II4 Ki = 865 nM 3II C32 H34 Cl2 N4 O5 COc1ccc(c(....
2 4M52 Ki = 140 nM M52 C15 H17 Br N4 O4 S C[N@@](CC(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3II4 Ki = 865 nM 3II C32 H34 Cl2 N4 O5 COc1ccc(c(....
2 4M52 Ki = 140 nM M52 C15 H17 Br N4 O4 S C[N@@](CC(....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3GRT - TS2 C27 H47 N9 O10 S2 C1CCNC(=O)....
2 4M52 Ki = 140 nM M52 C15 H17 Br N4 O4 S C[N@@](CC(....
3 1ZK7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1ZX9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 4JDR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1LVL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 5U8W Kd = 84 mM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Ligand no: 2; Ligand: M52; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M52 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M52; Ligand: FAD; Similar sites found: 533
This union binding pocket(no: 1) in the query (biounit: 4m52.bio2) has 84 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PV7 NAD 0.001035 0.44001 1.00671
2 5M67 3D1 0.00124 0.40903 1.28755
3 5M67 ADE 0.001389 0.40736 1.28755
4 5M67 NAD 0.001613 0.40516 1.28755
5 1V8B NAD 0.0004016 0.4046 1.28755
6 2Q1W NAD 0.000424 0.44365 1.5015
7 2D7I UDP 0.03517 0.40766 1.50215
8 5BXV MGP 0.04397 0.41602 1.5625
9 1EJ4 M7G 0.04162 0.42183 1.57895
10 1SQF SAM 0.003447 0.44339 1.6317
11 5EB4 FAD 0.000001099 0.49858 1.71674
12 5FAW CHT 0.03822 0.41669 1.71674
13 1UWK NAD 0.0003642 0.41154 1.71674
14 1UWK URO 0.0003642 0.41154 1.71674
15 5X62 SAH 0.002096 0.45752 1.72414
16 2B4R NAD 0.00007541 0.41022 1.73913
17 1KPG SAH 0.008741 0.41515 1.74216
18 3AXB FAD 0.0000007762 0.52772 1.78571
19 3AXB PRO 0.000002233 0.4943 1.78571
20 2FK8 SAM 0.00847 0.4187 1.88679
21 3OA2 NAD 0.003586 0.41538 1.88679
22 3GDN HBX 0.000002639 0.5021 1.93133
23 3GDN FAD 0.000001631 0.49883 1.93133
24 2BH9 NAP 0.008197 0.43259 1.93133
25 1UXG NAD 0.0004893 0.40675 1.94175
26 1YKF NAP 0.0005669 0.44455 1.98864
27 3H9E NAD 0.00008518 0.48804 2.02312
28 1JQD SAH 0.00326 0.41452 2.05479
29 3V1Y NAD 0.0000206 0.51361 2.07715
30 4ZCC FAD 0.0000001826 0.49405 2.08333
31 4ZCC NAI 0.0000001826 0.49405 2.08333
32 1HDG NAD 0.0007965 0.451 2.14592
33 4ISS TAR 0.01901 0.4331 2.14592
34 1QMG APX 0.005322 0.42178 2.14592
35 1P3D UMA 0.0072 0.41061 2.14592
36 1P31 EPU 0.02534 0.40242 2.14592
37 2B5W NAP 0.003622 0.40131 2.14592
38 1E1M NAP 0.00000002501 0.50911 2.17391
39 1E1M FAD 0.00000002501 0.50911 2.17391
40 1VQW FAD 0.00000002454 0.52179 2.18818
41 1H2B NAJ 0.0001979 0.45331 2.22841
42 2GV8 FAD 0.00000002636 0.59441 2.23714
43 2GVC FAD 0.00000002115 0.52424 2.23714
44 2GV8 NDP 0.0004701 0.46419 2.23714
45 5E8J SAH 0.0199 0.41694 2.24359
46 1GOJ ADP 0.04312 0.41164 2.25352
47 3WBF NAP 0.001231 0.43404 2.29508
48 3WBF API 0.004073 0.40374 2.29508
49 3WGT QSC 0.000003006 0.49779 2.30548
50 3WGT FAD 0.000002821 0.4975 2.30548
51 5A3B APR 0.007967 0.40622 2.31023
52 4Z24 FAD 0.000000438 0.51777 2.36052
53 2I3G NAP 0.001009 0.43189 2.36052
54 1M2W NAD 0.005813 0.42011 2.36052
55 2AWN ADP 0.03346 0.41533 2.3622
56 4YCA NDP 0.00008353 0.48839 2.38095
57 2GND MAN 0.01002 0.44619 2.38095
58 2GMP NAG MAN 0.04044 0.41094 2.38095
59 1NF8 BOG 0.04147 0.41672 2.41546
60 3L9W AMP 0.0000635 0.41371 2.42131
61 3L9W GSH 0.00009503 0.40151 2.42131
62 5EOW FAD 0.00000001707 0.60143 2.46914
63 3G5S FAD 0.000000006264 0.60217 2.48307
64 1F3L SAH 0.004851 0.42655 2.49221
65 5NE2 DGL 0.02913 0.41043 2.51799
66 1MUU NAD 0.00002568 0.51393 2.52294
67 4G74 FAD 0.000000002022 0.6249 2.57511
68 1QO8 FAD 0.000000006699 0.57801 2.57511
69 4G74 UQ5 0.00000001834 0.53588 2.57511
70 1GPE FAD 0.0000008322 0.49429 2.57511
71 3VPH NAD 0.0002688 0.4483 2.57511
72 3VPH OXM 0.0002011 0.44731 2.57511
73 1HYH NAD 0.0001722 0.46177 2.589
74 5KVS NAP 0.01244 0.40304 2.5974
75 2P41 SAH 0.01457 0.41383 2.62295
76 3QJ4 FAD 0.00000006302 0.56214 2.63158
77 3BAZ NAP 0.001894 0.43513 2.7027
78 1JQ3 AAT 0.0007159 0.43225 2.7027
79 1V6A TRE 0.01083 0.44771 2.71084
80 1MV8 NAD 0.00004178 0.4039 2.75229
81 3B1F NAD 0.00004471 0.51709 2.75862
82 1WP4 NDP 0.001731 0.43088 2.76817
83 3GMB FAD 0.00000009365 0.50918 2.7897
84 1VKO NAD 0.005695 0.4004 2.7897
85 4DMG SAM 0.000949 0.48825 2.79898
86 4ZRN NAD 0.002943 0.40682 2.88462
87 4NBT NAD 0.007641 0.40216 2.91667
88 3VYW SAM 0.0007633 0.4661 2.92208
89 1XDS SAM 0.008211 0.4363 2.94118
90 1D4D FAD 0.00000001183 0.57149 2.97203
91 1XCL SAH 0.0005442 0.4395 2.97872
92 4MDH NAD 0.009681 0.40032 2.99401
93 5G3U FDA 0.0000003113 0.53781 3.00429
94 4MIG G3F 0.0000006969 0.51933 3.00429
95 5G3U ITW 0.000002397 0.48438 3.00429
96 5MBX SP5 0.0000001525 0.4842 3.00429
97 5MBX FAD 0.0000001525 0.4842 3.00429
98 3Q9T FAY 0.000007114 0.46648 3.00429
99 1J0X NAD 0.0004896 0.4177 3.01205
100 2HJR APR 0.0002267 0.48168 3.04878
101 5E4R NAP 0.001719 0.42822 3.06122
102 3GFB NAD 0.0001666 0.47238 3.14286
103 1Q9I TEO 0.00000001518 0.50175 3.15236
104 1Q9I FAD 0.00000001518 0.50175 3.15236
105 2YLN CYS 0.03745 0.41763 3.18021
106 5CAE COA 0.0007046 0.45664 3.19489
107 5CAE SIN 0.004163 0.40338 3.19489
108 4JJF FE9 0.0005913 0.44993 3.19767
109 4JJF N2I 0.0009894 0.43499 3.19767
110 5VYH FOL 0.02061 0.42341 3.207
111 1M2K APR 0.002445 0.42476 3.21285
112 1YY5 FAD 0.000000004527 0.5871 3.21888
113 2GMH FAD 0.000000006169 0.58361 3.21888
114 1RSG FAD 0.00000001824 0.56357 3.21888
115 4IV9 FAD 0.00000008872 0.54866 3.21888
116 5EVY FAD 0.000008959 0.54296 3.21888
117 4YNU LGC 0.0000009891 0.51417 3.21888
118 4YNU FAD 0.0000007161 0.51356 3.21888
119 5HSA FAS 0.000005342 0.48482 3.21888
120 2F1K NAP 0.00003899 0.50212 3.22581
121 3K7M FAD 0.0000001644 0.4858 3.24826
122 5AHO TLA 0.005019 0.45688 3.27381
123 3HDY FDA 0.000002419 0.43343 3.27456
124 3HDY FAD 0.000002423 0.43333 3.27456
125 3HDY GDU 0.000002581 0.42998 3.27456
126 1IM8 SAI 0.01537 0.40691 3.27869
127 2O07 MTA 0.0002736 0.46358 3.28947
128 2O07 SPD 0.0003911 0.45092 3.28947
129 5DN9 NAD 0.001029 0.4263 3.2967
130 2D3S TNR 0.04126 0.40086 3.30579
131 1N2X SAM 0.005277 0.42195 3.32226
132 4YMH SAH 0.001014 0.46052 3.33333
133 3G2O SAM 0.001638 0.45862 3.34448
134 5J7X FAD 0.0000002565 0.54076 3.43348
135 2VVL FAD 0.0000001438 0.53762 3.43348
136 4DSG UDP 0.0000005544 0.53453 3.43348
137 2VVM FAD 0.0000001097 0.53141 3.43348
138 1PN0 FAD 0.00000002599 0.53089 3.43348
139 4EIP K2C 0.0000002763 0.53023 3.43348
140 1PN0 IPH 0.0000000285 0.52472 3.43348
141 1A5Z NAD 0.00003618 0.52118 3.43348
142 4EIP FAD 0.0000002763 0.50403 3.43348
143 4MOP 2H5 0.000001418 0.46329 3.43348
144 4DSG FAD 0.0000005544 0.45224 3.43348
145 3TWO NDP 0.002792 0.40546 3.44828
146 5UJ3 CE4 0.02522 0.40544 3.44828
147 1NPD NAD 0.0006529 0.45807 3.47222
148 1NVM NAD 0.0004009 0.44749 3.47826
149 2RGJ FAD 0.00000001046 0.5347 3.48259
150 1KOL NAD 0.00008443 0.42452 3.51759
151 1NJR XYL 0.003565 0.41807 3.52113
152 2I7C AAT 0.003726 0.4052 3.53357
153 1CER NAD 0.000335 0.46337 3.62538
154 3E1T FAD 0.000000001948 0.58936 3.64807
155 2JB2 FAD 0.0000002553 0.53687 3.64807
156 1KNR FAD 0.00000007711 0.53603 3.64807
157 3UCL CYH 0.0000009631 0.53023 3.64807
158 3UCL NAP 0.000001161 0.53023 3.64807
159 3UCL FAD 0.0000009631 0.53023 3.64807
160 2JB2 PHE 0.0000003209 0.52962 3.64807
161 4AP3 NAP 0.00000129 0.5217 3.64807
162 1DJN ADP 0.0000000003945 0.51734 3.64807
163 4AP3 FAD 0.00000129 0.43935 3.64807
164 3LRE ADP 0.04219 0.40792 3.66197
165 1H8P PC 0.02421 0.43023 3.66972
166 3NYC FAD 0.000002229 0.46084 3.67454
167 3NYC IAR 0.000002229 0.46084 3.67454
168 5TUK FAD 0.0000001163 0.60114 3.67647
169 5GZ6 NDP 0.001519 0.45256 3.68098
170 5GZ6 7C3 0.002713 0.43458 3.68098
171 5DX8 SFG 0.008906 0.41199 3.72493
172 5DXA SFG 0.01045 0.40894 3.72493
173 5DX1 SFG 0.01085 0.40307 3.72493
174 5U5G NAP 0.001187 0.43468 3.72881
175 2EG5 SAH 0.004032 0.4518 3.76344
176 1G55 SAH 0.008051 0.42279 3.79009
177 3U31 NAD 0.004379 0.42853 3.7931
178 3GXO SAH 0.04067 0.40118 3.79404
179 2EV9 SKM 0.002016 0.4177 3.80228
180 1ZQ9 SAM 0.0004572 0.4847 3.85965
181 3NKS FAD 0.0000001323 0.55505 3.86266
182 1H82 GZZ 0.0000001616 0.55439 3.86266
183 2WET FAD 0.0000001087 0.53466 3.86266
184 4USR FAD 0.0000000297 0.52183 3.86266
185 4D04 NAP 0.000001685 0.51966 3.86266
186 1N4W FAD 0.000001343 0.50304 3.86266
187 1H82 FAD 0.0000001096 0.485 3.86266
188 5HJM MTA 0.003589 0.43902 3.86266
189 4D04 FAD 0.000001685 0.42952 3.86266
190 5AYV KPL 0.0003026 0.40589 3.86266
191 4D3F NAP 0.0005156 0.46988 3.87097
192 4K5S FAD 0.0000001024 0.57727 3.91791
193 4K5S PM0 0.000002067 0.46844 3.91791
194 2NXE SAM 0.003439 0.44344 3.93701
195 4D7E FAD 0.00001028 0.49116 3.9627
196 3KP6 SAL 0.01433 0.45098 3.97351
197 3P2E SAH 0.006017 0.42545 4
198 1E5Q NDP 0.00845 0.40039 4
199 2CH5 NDG 0.03934 0.40512 4.03458
200 2CH5 NAG 0.0397 0.40492 4.03458
201 5UAV TFB 0.0003058 0.40787 4.03727
202 5UAV NDP 0.0003058 0.40787 4.03727
203 1HSR BHO 0.0397 0.4154 4.06977
204 1IZO PAM 0.02131 0.4266 4.07674
205 4YSX FAD 0.000000008902 0.58271 4.07725
206 2X3N FAD 0.00000003293 0.57653 4.07725
207 5WGR FAD 0.000000231 0.53449 4.07725
208 1Y8Q ATP 0.00001247 0.53183 4.07725
209 3WE0 FAD 0.0000001773 0.52557 4.07725
210 2IID FAD 0.0000001779 0.48173 4.07725
211 2IID PHE 0.0000001779 0.48173 4.07725
212 2GCG NDP 0.004744 0.41049 4.07725
213 3B1J NAD 0.0008068 0.4385 4.12979
214 3JQ7 DX2 0.04235 0.41207 4.16667
215 3BMQ NAP 0.006919 0.40157 4.16667
216 3JQA NAP 0.009079 0.40146 4.16667
217 3JQF NAP 0.007211 0.40086 4.16667
218 5JCJ NAP 0.008432 0.40043 4.16667
219 4CM8 NAP 0.008634 0.40002 4.16667
220 1Z82 NDP 0.008335 0.40298 4.1791
221 4D2S DYK 0.04591 0.40162 4.22535
222 2B9W FAD 0.00000008729 0.55783 4.24528
223 2Y6Q I7T 0.000001697 0.50368 4.27136
224 2Y6Q FAD 0.0000001856 0.49225 4.27136
225 3AB4 LYS 0.006326 0.44607 4.27553
226 4OBW SAM 0.01444 0.41402 4.28016
227 2ZXI FAD 0.000000005703 0.60362 4.29185
228 4FWE FAD 0.000000006548 0.58005 4.29185
229 2Z3Y F2N 0.00000001826 0.5578 4.29185
230 3UOY NAP 0.000001417 0.52621 4.29185
231 3IHG FAD 0.00000000344 0.5257 4.29185
232 2AQJ TRP 0.000000893 0.52513 4.29185
233 2AQJ FAD 0.0000009809 0.52479 4.29185
234 5FJN BE2 0.0000005612 0.5185 4.29185
235 5FJN FAD 0.0000004345 0.51789 4.29185
236 1COY FAD 0.000001214 0.50646 4.29185
237 5MQ6 NDP 0.00007753 0.50203 4.29185
238 4C3Y FAD 0.000001281 0.49947 4.29185
239 1GTE FAD 0.00000001514 0.4913 4.29185
240 4C3Y ANB 0.000005305 0.487 4.29185
241 1I0Z NAI 0.0004659 0.44792 4.29185
242 1COY AND 0.000004019 0.43882 4.29185
243 1GQ2 NAP 0.001276 0.43341 4.29185
244 3UOY FAD 0.000001417 0.42053 4.29185
245 2HI4 BHF 0.03055 0.40138 4.29185
246 1YKJ FAD 0.000002281 0.51504 4.31472
247 1YKJ PHB 0.000002281 0.43065 4.31472
248 3A25 SAM 0.002607 0.44911 4.31894
249 5MPT SAH 0.02679 0.40126 4.34783
250 4XDZ NDP 0.001887 0.43519 4.37318
251 3A4T SFG 0.002599 0.43863 4.37956
252 1LLU NAD 0.001144 0.42208 4.38596
253 5I39 FAD 0.0000003551 0.53581 4.41176
254 2YG3 FAD 0.000000006094 0.58832 4.41501
255 5BUK FAD 0.00000000841 0.5781 4.44444
256 2QV7 ADP 0.00493 0.44344 4.45104
257 2VOH CIT 0.04684 0.41058 4.4586
258 3DMH SAM 0.001091 0.45908 4.46194
259 3DMH GMP 0.002602 0.42366 4.46194
260 5ULP KB1 0.01207 0.4036 4.47761
261 1C3V NDP 0.002122 0.41933 4.4898
262 2JCB ADP 0.04516 0.40532 4.5
263 1DSS NAD 0.00001262 0.4124 4.5045
264 4TXI FAD 0.00000001951 0.60975 4.50644
265 4REP FAD 0.00000002609 0.57112 4.50644
266 2BRY FAD 0.00000001456 0.52805 4.50644
267 2DKH FAD 0.00000001949 0.52492 4.50644
268 2DKH 3HB 0.0000001748 0.52034 4.50644
269 4AT0 FAD 0.0000008292 0.51547 4.50644
270 3AYI FAD 0.0000001431 0.49296 4.50644
271 3AYI HCI 0.0000001631 0.48773 4.50644
272 9LDB NAD 0.0002498 0.45548 4.50644
273 2CDC XYP 0.00373 0.40327 4.50644
274 4RPL FAD 0.0000004509 0.54086 4.51128
275 4RPL 3UC 0.0000009149 0.53297 4.51128
276 3QM1 ZYC 0.03042 0.41093 4.5283
277 1O94 ADP 0.0000000001841 0.73912 4.54545
278 1UAY ADN 0.003227 0.45664 4.54545
279 3DXY SAM 0.0006383 0.49706 4.58716
280 1E3W NAD 0.00533 0.40606 4.5977
281 5H81 NAP 0.001958 0.4441 4.62725
282 2JJQ SAH 0.007719 0.43765 4.70588
283 5TS5 FAD 0.00000003224 0.55946 4.72103
284 1NAA 6FA 0.000001146 0.4991 4.72103
285 1O0S NAI 0.0007568 0.45882 4.72103
286 1NAA ABL 0.000002129 0.45575 4.72103
287 1REO FAD 0.00000005402 0.53796 4.73251
288 5HS2 CTP 0.007496 0.4345 4.74138
289 4X9M FAD 0.0000005364 0.52201 4.78469
290 1DJL NAP 0.002541 0.41148 4.83092
291 4OPC PGT 0.0000003232 0.57441 4.85651
292 4OPC FDA 0.0000002523 0.5735 4.85651
293 4CJX NAP 0.00265 0.42897 4.93562
294 3GGO NAI 0.0009517 0.40705 4.93562
295 3GGO ENO 0.0009517 0.40705 4.93562
296 1C0I FAD 0.009744 0.40333 4.93562
297 1C0I BE2 0.009744 0.40333 4.93562
298 4BJZ P3A 0.0000008294 0.53731 4.95283
299 1RYI FAD 0.0000008725 0.5048 4.97382
300 3WMX NAD 0.00449 0.41659 5.02793
301 3WV8 ATP 0.000008455 0.56031 5.04587
302 5GZZ GSH 0.02371 0.42568 5.04587
303 1JG3 ADN 0.0001728 0.50458 5.10638
304 4Q3F TLA 0.03542 0.41135 5.12821
305 5BVA FAD 0.00000000154 0.58559 5.13447
306 1J5P NAD 0.0004056 0.45661 5.13834
307 1PS9 FAD 0.00000000009302 0.63526 5.15021
308 1EZ4 NAD 0.000282 0.46648 5.15021
309 2IXB NAD 0.0008565 0.43466 5.15021
310 4U8P FDA 0.0000008178 0.43191 5.15021
311 4U8P UDP 0.0000009245 0.4256 5.15021
312 2O4C NAD 0.0001212 0.40388 5.15021
313 2IXB A2G 0.002259 0.40242 5.15021
314 4XFR CIT 0.006443 0.46567 5.15223
315 3ABI NAD 0.0003266 0.45401 5.20548
316 4RDH AMP 0.00002009 0.56053 5.20833
317 1Y9Q MED 0.03494 0.41919 5.20833
318 3FPZ AHZ 0.0009546 0.46273 5.21472
319 5D4V SAH 0.0008918 0.45929 5.22388
320 2RGO FAD 0.000001004 0.48981 5.27183
321 4JNA FAD 0.00000000466 0.58324 5.29412
322 1RL4 BRR 0.02096 0.43123 5.31915
323 4XDY NAI 0.0007081 0.44989 5.32544
324 4J36 1HR 0.0000009376 0.50824 5.36481
325 4J36 FAD 0.00000007552 0.50822 5.36481
326 4DPL NAP 0.004699 0.40823 5.36481
327 2DFV NAD 0.00006211 0.40423 5.36481
328 4CNK FAD 0.000000007916 0.55905 5.37084
329 4NTC FAD 0.000000001116 0.59958 5.37313
330 5OFW 9TW 0.002548 0.48584 5.38117
331 1D4O NAP 0.001097 0.442 5.43478
332 2Q0L FAD 0.0000000005215 0.6197 5.46624
333 2Q0L NAP 0.0001787 0.51405 5.46624
334 1E6E FAD 0.000000008877 0.55052 5.46875
335 2C7G FAD 0.00000004513 0.56774 5.48246
336 2C7G ODP 0.0000001139 0.5526 5.48246
337 3CIF NAD 0.0000418 0.41042 5.57103
338 2RGH FAD 0.000001064 0.49866 5.6042
339 5JE8 NAD 0.0005374 0.45821 5.62914
340 1ELI PYC 0.00009386 0.43032 5.65553
341 1DL5 SAH 0.003267 0.42232 5.67823
342 2E5V FAD 0.00000005123 0.55029 5.72034
343 3LU1 NAD 0.002351 0.42013 5.76923
344 2R4J 13P 0.000001423 0.46335 5.78842
345 2R4J FAD 0.000001423 0.46335 5.78842
346 5EZ7 FAD 0.0000004494 0.52838 5.79399
347 5BR7 FAD 0.0000004537 0.45052 5.85242
348 5BR7 FLC 0.0000006895 0.44522 5.85242
349 4XYB NDP 0.003915 0.4022 5.88235
350 5LD5 NAD 0.0004413 0.46905 6.00858
351 3OFK SAH 0.005488 0.42417 6.01852
352 3OJO NAD 0.000006489 0.41123 6.03248
353 3ZNN FAD 0.000004354 0.50015 6.05187
354 3ZNN 4WL 0.000004354 0.50015 6.05187
355 5KKA 6V0 0.004901 0.4029 6.08974
356 5N53 8NB 0.0008928 0.51034 6.15385
357 4D79 ATP 0.00003318 0.53829 6.15942
358 2DT5 NAD 0.0002445 0.46223 6.16114
359 3S5W FAD 0.0000003144 0.48209 6.2635
360 1RP0 AHZ 0.00000000949 0.52576 6.33803
361 2CVQ NDP 0.005169 0.40899 6.42202
362 4NEC SAH 0.01012 0.43174 6.43939
363 1DLJ NAI 0.0002259 0.40419 6.46766
364 2VDV SAM 0.002219 0.46479 6.50407
365 4WJT NAG 0.02385 0.40661 6.58683
366 4KOA NDP 0.001807 0.46061 6.60661
367 1Z45 NAD 0.004401 0.40936 6.65236
368 4K28 NAD 0.00005462 0.5001 6.69145
369 1D1T NAD 0.0002233 0.46054 6.70241
370 2F5X ASP 0.0486 0.41308 6.73077
371 4RSL FAD 0.00000479 0.50313 6.74157
372 1EQ2 NAP 0.001493 0.43067 6.77419
373 3EGV SAH 0.001907 0.45948 6.80272
374 3LST SAH 0.0347 0.4047 6.89655
375 4USQ FAD 0.00000002081 0.53094 6.92521
376 2VYN NAD 0.0000353 0.41141 6.94864
377 5LOG SAH 0.0008142 0.46877 7.08154
378 1HKU NAD 0.0001238 0.46734 7.08154
379 5TUF FAD 0.0000001442 0.57648 7.09046
380 5TUF TDC 0.0000008237 0.44859 7.09046
381 3ITJ FAD 0.000000001136 0.56691 7.10059
382 3ITJ CIT 0.02383 0.41101 7.10059
383 5ODQ FAD 0.000000002549 0.59193 7.14286
384 3TLJ SAH 0.01211 0.40613 7.23861
385 1ZEM NAD 0.00297 0.42404 7.25191
386 1LDM NAD 0.0006099 0.4433 7.29483
387 2QA1 FAD 0.00000000527 0.61506 7.29614
388 2CUL FAD 0.00000004212 0.58201 7.32759
389 1G6H ADP 0.03004 0.42638 7.393
390 5J6Y BGC 0.04052 0.40119 7.44681
391 5J6Y GLC 0.04052 0.40119 7.44681
392 5JJR SAH 0.01737 0.41021 7.51073
393 1TDF NAP 0.000000002224 0.62942 7.59494
394 1TDF FAD 0.0000000003213 0.62909 7.59494
395 3HVJ 705 0.000525 0.40283 7.69231
396 1P77 ATR 0.0001245 0.55366 7.72059
397 3QVP FAD 0.0000006528 0.51348 7.93991
398 3OZ2 FAD 0.000000003614 0.59606 8.06045
399 4GUT FAD 0.00000001231 0.57576 8.06452
400 4HSU FAD 0.00000002175 0.5643 8.06452
401 4GUS FAD 0.000000007774 0.56389 8.06452
402 1I8T FAD 0.0000007798 0.50045 8.17439
403 5N18 8HZ 0.01121 0.44535 8.25688
404 2HMT NAI 0.000005417 0.41101 8.33333
405 5UAO FAD 0.0000002101 0.5153 8.3691
406 4BG4 ARG 0.03532 0.41782 8.3691
407 2EB5 OXL 0.01004 0.45307 8.61423
408 5TCI MLI 0.02544 0.42781 8.69565
409 1XHC FAD 0.00000000002299 0.62854 8.71935
410 2IVD FAD 0.00000005611 0.57281 8.78661
411 4NTD FAD 0.000000002059 0.57781 8.79828
412 1OBB NAD 0.005308 0.41897 8.79828
413 3AD8 NAD 0.0000000000387 0.60987 8.91089
414 3AD8 FAD 0.00001918 0.48513 8.91089
415 3FPF MTA 0.001075 0.41155 9.0604
416 3FPF TNA 0.001075 0.41155 9.0604
417 5TTJ FAD 0.00000007233 0.55581 9.22747
418 2VHW NAI 0.00007827 0.4248 9.22747
419 3GF4 FAD 0.000003066 0.44824 9.48718
420 3GF4 UPG 0.000002736 0.44002 9.48718
421 4MO2 FDA 0.0000003153 0.54164 9.51087
422 4MO2 FAD 0.0000003579 0.53569 9.51087
423 3JV7 NAD 0.00027 0.45728 9.56522
424 1C1X NAD 0.0002561 0.46821 9.57747
425 1NYT NAP 0.004573 0.41895 9.5941
426 5MZI FAD 0.0000006374 0.45173 9.65665
427 5MZI FYK 0.0000006845 0.44778 9.65665
428 1WOQ BGC 0.04539 0.40519 9.73783
429 1BW9 NAD 0.0001715 0.49113 9.83146
430 5E1M SAH 0.006451 0.42407 9.95851
431 1KEV NDP 0.001179 0.42159 9.97151
432 1JNR FAD 0.00000008095 0.57646 10
433 1LSS NAD 0.000002098 0.4147 10
434 1F8G NAD 0.0009779 0.45751 10.1562
435 3A27 SAM 0.001363 0.46237 10.2941
436 3NJ4 NAD 0.00574 0.41698 10.3004
437 3NJ4 AFX 0.01351 0.40269 10.3004
438 1E3I CXF 0.0007518 0.42389 10.3723
439 3G89 SAM 0.0004945 0.49742 10.4418
440 1FQK ALF 0.03414 0.41714 10.8844
441 3MB5 SAM 0.0007472 0.45906 11.3725
442 1GRN AF3 0.04135 0.41478 11.5183
443 5JCA FAD 0.0000000004925 0.61562 11.6197
444 5JCA NDP 0.0000000028 0.50306 11.6197
445 2G30 ALA ALA PHE 0.02922 0.41091 12.4031
446 1FL2 FAD 0.0000000001303 0.62142 12.4464
447 4HA6 FAD 0.000001983 0.49141 12.8755
448 5FA8 SAM 0.003621 0.4291 13.0435
449 2CJU PHX 0.008352 0.46282 13.2231
450 4XZ3 COA 0.003768 0.42835 13.3621
451 5JWC FAD 0.0000000004834 0.65305 13.8196
452 3AB1 FAD 0.0000000009519 0.61581 14.3777
453 2XVF FAD 0.00000006377 0.52685 14.8707
454 3GDH SAH 0.002108 0.43621 14.9378
455 2XVE FAD 0.0000007978 0.529 15.0862
456 2GAG NAD 0.00000000002336 0.63345 15.1515
457 2GAG FAD 0.000008053 0.47967 15.1515
458 2GAG FOA 0.00001517 0.47043 15.1515
459 3T31 FAD 0.00000004161 0.56768 15.2361
460 3T31 DCQ 0.00000004929 0.56768 15.2361
461 1VDC FAD 0.000000001436 0.60884 15.9159
462 4QTU SAM 0.008691 0.42125 16.2963
463 3EGI ADP 0.0002414 0.53787 17.4757
464 5L95 AMP 0.000128 0.50586 17.5
465 1GXU 2HP 0.02121 0.42754 17.5824
466 4YRY FAD 0.000000001469 0.59987 17.5966
467 4YRY NAD 0.000000005533 0.52613 17.5966
468 4BV6 FAD 0.000000001306 0.59897 18.2403
469 3GD4 NAD 0.000000006746 0.61538 18.6695
470 3GD4 FAD 0.000000003519 0.60881 18.6695
471 4TM3 FAD 0.000003064 0.51521 18.6695
472 4M38 SAH 0.0007105 0.46751 19.0476
473 3CTY FAD 0.00000000001457 0.67043 20.3762
474 3LXD FAD 0.0000000001818 0.59653 20.6009
475 2CDU FAD 0.0000000008333 0.58256 20.8155
476 2CDU ADP 0.0000002116 0.41835 20.8155
477 5KMS FAD 0.000000002531 0.62137 21.03
478 5KMS NAD 0.00000008754 0.47708 21.03
479 4EMI FAD 0.0000000001346 0.65578 21.2195
480 4EMJ FAD 0.0000000002035 0.61517 21.2195
481 4EMI NAD 0.000000001066 0.51896 21.2195
482 1Q1R FAD 0.000000001012 0.63033 21.3457
483 3FG2 FAD 0.0000000002711 0.67448 22.0297
484 2V3A FAD 0.000000002427 0.57673 22.103
485 2V3B FAD 0.000000002222 0.57376 22.103
486 5JCM ISD 0.00000001158 0.59814 22.3176
487 5JCM FAD 0.00000001073 0.59814 22.3176
488 5JCM NAD 0.00000001158 0.59814 22.3176
489 2YVJ FAD 0.000000001164 0.62816 23.0392
490 2YVJ NAI 0.0000005874 0.6207 23.0392
491 2YVF FAD 0.00000002864 0.57957 23.0392
492 2YVF NAD 0.00000003098 0.57957 23.0392
493 3LZW FAD 0.000000001367 0.62048 24.2489
494 3LZW NAP 0.00000001775 0.49431 24.2489
495 3QV1 NAD 0.0001327 0.48383 25.6098
496 3ICR FAD 0.0000000002721 0.60154 25.7511
497 3ICS FAD 0.0000000004551 0.59939 25.7511
498 3ICT FAD 0.000000000556 0.59223 25.7511
499 3ICT ADP 0.00000001325 0.41556 25.7511
500 3ICS ADP 0.00000002232 0.41296 25.7511
501 1YQZ FAD 0.000000008626 0.50035 25.9657
502 3CGB FAD 0.0000000004993 0.64124 26.6094
503 5J60 FAD 0.0000000000851 0.65157 27.2532
504 3CGD FAD 0.00000002086 0.60068 27.4678
505 3CGD NAD 0.00000002086 0.60068 27.4678
506 3CGD COA 0.00000002086 0.60068 27.4678
507 3KLJ FAD 0.00000000005162 0.60373 27.7922
508 4UP3 FAD 0.0000000004598 0.60826 28.3262
509 3F8D FAD 0.000000007935 0.60963 28.97
510 3NTA FAD 0.0000000008441 0.62782 30.0429
511 3NT6 FAD 0.0000000006342 0.59452 30.0429
512 2NPX FAD 0.0000000006011 0.63838 30.2575
513 2NPX NAD 0.000000003957 0.51156 30.2575
514 5VN0 FAD 0.000000001136 0.6233 31.5451
515 3NTD FAD 0.0000000006082 0.59499 31.5451
516 5VN0 NAI 0.00000006809 0.47853 31.5451
517 2Q7V FAD 0.00000000008492 0.64621 35.6923
518 1MO9 FAD 0.000000000008027 0.72587 40.9871
519 1MO9 KPC 0.00000000001082 0.72236 40.9871
520 2HQM FAD 0.000000000000004885 0.78154 43.9914
521 4J56 FAD 0.00000000000003308 0.75886 43.9914
522 2WPF FAD 0.000000000000319 0.79162 44.4206
523 2WPF WPF 0.0000000000004231 0.79041 44.4206
524 1FEC FAD 0.00000000000002731 0.76623 45.279
525 1GET NAP 0.000000000000009215 0.81905 45.3333
526 1GET FAD 0.000000000000007327 0.81905 45.3333
527 1BZL FAD 0.000000000001587 0.76677 45.7082
528 3QFA FAD 0.00000000000001477 0.76566 45.7082
529 2NVK FAD 0.0000000000002156 0.72163 45.7082
530 2V6O FAD 0.000000000002711 0.53549 45.7082
531 3SQP FAD 0.000000000001275 0.81289 46.1373
532 2RAB NAD 0.00000000000005485 0.78816 47.5162
533 2RAB FAD 0.000000000000004774 0.78699 47.5162
Pocket No.: 2; Query (leader) PDB : 4M52; Ligand: M52; Similar sites found: 22
This union binding pocket(no: 2) in the query (biounit: 4m52.bio2) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K30 NLG 0.01645 0.40363 None
2 1M2Z BOG 0.0001985 0.54878 1.94553
3 1NF8 BOG 0.02879 0.4024 2.41546
4 3TDC 0EU 0.003249 0.50087 2.7897
5 4RW3 SHV 0.01815 0.43493 2.98013
6 4YNU LGC 0.01829 0.41712 3.21888
7 4YNU FAD 0.01619 0.41649 3.21888
8 4MPO AMP 0.01174 0.41116 3.26797
9 5UC9 MYR 0.01704 0.40287 3.53982
10 4MUS LY0 0.01123 0.40752 3.79147
11 3IHB GLU 0.01592 0.40955 3.94737
12 5VE5 GSH 0.02725 0.40286 3.97878
13 4ZOM 4Q3 0.02599 0.40025 4
14 4FWE FAD 0.03271 0.40076 4.29185
15 1KRH FAD 0.007166 0.40501 4.43787
16 5XDT ZI7 0.005332 0.42053 5.51948
17 4RJD TFP 0.0101 0.42177 9.09091
18 4KOT CE3 0.02474 0.40128 14.8148
19 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.02878 0.40264 19
20 1MO9 KPC 0.01097 0.44513 40.9871
21 2WPF WPF 0.008938 0.45638 44.4206
22 2WPF FAD 0.01369 0.44492 44.4206
Pocket No.: 3; Query (leader) PDB : 4M52; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4m52.bio2) has 60 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4M52; Ligand: M52; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4m52.bio2) has 58 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4M52; Ligand: M52; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4m52.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4M52; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4m52.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4M52; Ligand: M52; Similar sites found: 8
This union binding pocket(no: 7) in the query (biounit: 4m52.bio1) has 60 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3V49 PK0 0.01407 0.40174 3.00752
2 1LLO NAA NAA AMI 0.004203 0.42758 3.663
3 3KP6 SAL 0.01676 0.40572 3.97351
4 1R6N 434 0.01111 0.41649 4.73934
5 3RF4 FUN 0.01268 0.41177 6.03448
6 5AZC PGT 0.01544 0.43973 6.66667
7 4GUT FAD 0.03925 0.40212 8.06452
8 1BZL GCG 0.04634 0.41152 45.7082
Pocket No.: 8; Query (leader) PDB : 4M52; Ligand: FAD; Similar sites found: 24
This union binding pocket(no: 8) in the query (biounit: 4m52.bio1) has 84 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RGG AIR 0.04315 0.40637 1.25786
2 3I9U DTU 0.04082 0.40191 2.28137
3 2PHR MAN MAN 0.01989 0.43248 2.38095
4 2PHW MAN MAN 0.02015 0.43217 2.38095
5 2UZ1 TPP 0.01154 0.40194 2.57511
6 1US5 GLU 0.04102 0.40417 3.18471
7 5U83 ZN8 0.03036 0.42228 3.30189
8 4CPB GAL CN8 0.04524 0.40744 3.30579
9 3BMO NAP 0.00855 0.40019 4.16667
10 3AB4 THR 0.04429 0.40932 4.27553
11 1JG3 VAL TYR PRO IAS HIS ALA 0.04497 0.40541 5.10638
12 4E28 9MZ 0.04569 0.414 5.5794
13 4XGX ADP 0.02272 0.40467 5.88235
14 4UTW RFW 0.01579 0.41856 6.22318
15 5I34 GDP 0.0402 0.40463 7.02948
16 3FGZ BEF 0.04252 0.41123 7.8125
17 5D1R 56S 0.009236 0.43764 7.94979
18 4IF4 BEF 0.02519 0.41838 8.17308
19 4O0L NDP 0.006494 0.4004 8.36364
20 3JUC PCA 0.0152 0.43038 8.49673
21 4EI7 GDP 0.01498 0.40469 8.79828
22 4CL6 7SB 0.02093 0.40079 9.35672
23 5FA5 MTA 0.007876 0.43344 20
24 5GVR LMR 0.03847 0.41184 20.0855
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