Receptor
PDB id Resolution Class Description Source Keywords
5JWC 2.05 Å EC: 1.6.99.3 STRUCTURE OF NDH2 FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH PLASMODIUM FALCIPARUM (ISOLATE 3D7) PFNDH2 NDH2 PLASMODIUM FALCIPARUM MALARIA INHIBITOR MEMPROTEIN
Ref.: TARGET ELUCIDATION BY COCRYSTAL STRUCTURES OF NADH-UBIQUINONE OXIDOREDUCTASE OF PLASMODIUM FALCIP (PFNDH2) WITH SMALL MOLECULE TO ELIMINATE DRUG-RESI MALARIA J. MED. CHEM. V. 60 1994 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4W0 A:611;
A:610;
A:609;
H:609;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 3.73 nM
427.391 C24 H17 F4 N O2 CC1=C...
MG A:602;
A:603;
A:605;
H:604;
H:602;
H:603;
A:604;
H:605;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TRT H:606;
A:606;
A:607;
A:608;
H:607;
H:608;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
352.508 C21 H36 O4 CC(C)...
FAD A:601;
H:601;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JWC 2.05 Å EC: 1.6.99.3 STRUCTURE OF NDH2 FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH PLASMODIUM FALCIPARUM (ISOLATE 3D7) PFNDH2 NDH2 PLASMODIUM FALCIPARUM MALARIA INHIBITOR MEMPROTEIN
Ref.: TARGET ELUCIDATION BY COCRYSTAL STRUCTURES OF NADH-UBIQUINONE OXIDOREDUCTASE OF PLASMODIUM FALCIP (PFNDH2) WITH SMALL MOLECULE TO ELIMINATE DRUG-RESI MALARIA J. MED. CHEM. V. 60 1994 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JWC ic50 = 3.73 nM 4W0 C24 H17 F4 N O2 CC1=C(Nc2c....
2 5JWA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JWC ic50 = 3.73 nM 4W0 C24 H17 F4 N O2 CC1=C(Nc2c....
2 5JWA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JWC ic50 = 3.73 nM 4W0 C24 H17 F4 N O2 CC1=C(Nc2c....
2 5JWA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4W0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4W0 1 1
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JWC; Ligand: FAD; Similar sites found: 515
This union binding pocket(no: 1) in the query (biounit: 5jwc.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P31 EPU 0.01979 0.40086 1.05263
2 1D4D FAD 0.00000000585 0.61513 1.15163
3 1N4W FAD 0.000002539 0.51821 1.19048
4 4OOE NDP 0.006961 0.40154 1.23762
5 5UAV NDP 0.000447 0.42755 1.24224
6 5UAV TFB 0.000447 0.42755 1.24224
7 4XQC 13D 0.00002761 0.48134 1.26316
8 4XQC NAD 0.00004455 0.47249 1.26316
9 1RYI FAD 0.004723 0.42459 1.3089
10 1RYI GOA 0.01703 0.4037 1.3089
11 4ZCC FAD 0.000004272 0.51856 1.4881
12 4ZCC NAI 0.000004272 0.51856 1.4881
13 1ZBQ NAD 0.002283 0.40801 1.52905
14 4Z24 FAD 0.000003746 0.51065 1.53551
15 1WDK NAD 0.00008378 0.41061 1.53551
16 4CJX NAP 0.0003167 0.4041 1.5674
17 3NYC FAD 0.000005338 0.43131 1.5748
18 3NYC IAR 0.000005338 0.43131 1.5748
19 4HXY NDP 0.00008914 0.43853 1.59817
20 2IID FAD 0.000001366 0.54068 1.60643
21 2IID PHE 0.000001366 0.54068 1.60643
22 3NJ4 NAD 0.001241 0.4576 1.6092
23 3NJ4 AFX 0.003309 0.43982 1.6092
24 1REO FAD 0.005708 0.41927 1.64609
25 1V59 FAD 0.000000002231 0.63396 1.67364
26 1V59 NAD 0.000001342 0.42245 1.67364
27 1PL6 572 0.001279 0.40124 1.68539
28 5BVA FAD 0.000000002969 0.62768 1.71149
29 2ZXI FAD 0.00000001158 0.57407 1.72745
30 4MIG G3F 0.000005471 0.5122 1.72745
31 3WE0 FAD 0.002759 0.43603 1.72745
32 4AZT SAM 0.01681 0.40416 1.72745
33 4OPC FDA 0.0000002487 0.60158 1.766
34 4OPC PGT 0.0000003283 0.60158 1.766
35 4A0S NAP 0.002532 0.40877 1.78971
36 1P77 ATR 0.0002056 0.53301 1.83824
37 2JB2 FAD 0.000002286 0.51415 1.84049
38 2JB2 PHE 0.000002511 0.51415 1.84049
39 2O4C NAD 0.0002715 0.42103 1.84211
40 3OA2 NAD 0.001328 0.42485 1.88679
41 5GOE GDP 0.02935 0.40191 1.89573
42 1I8T FAD 0.000003838 0.506 1.90736
43 3AYI HCI 0.0000006466 0.55182 1.91939
44 3AYI FAD 0.0000006007 0.55182 1.91939
45 5WGR FAD 0.000002346 0.48276 1.91939
46 2YY7 NAD 0.0002744 0.42229 1.92308
47 3VPH OXM 0.0001003 0.44937 1.93548
48 3VPH NAD 0.0002085 0.43232 1.93548
49 3CIF NAD 0.0001179 0.42712 1.94986
50 3CIF G3H 0.001348 0.40919 1.94986
51 1BXG NAD 0.00007272 0.42689 1.96629
52 1BW9 NAD 0.00008239 0.4072 1.96629
53 1C1X NAD 0.00006495 0.42813 1.97183
54 2QA1 FAD 0.00006489 0.492 2
55 5UAO FAD 0.0000005799 0.53411 2.03327
56 5E4R NAP 0.0007444 0.40178 2.04082
57 4DSG UDP 0.000002957 0.4132 2.06612
58 4DSG FAD 0.000002957 0.4132 2.06612
59 3OZ2 FAD 0.000000003741 0.56967 2.11132
60 5EB4 FAD 0.00001782 0.48323 2.11132
61 3GDN HBX 0.00004693 0.47943 2.11132
62 3GDN FAD 0.00002727 0.47909 2.11132
63 1RP0 AHZ 0.004323 0.44482 2.11132
64 2EJU SAH 0.01184 0.41122 2.1164
65 1RSG FAD 0.0000001196 0.56542 2.13178
66 4RQU NAD 0.00028 0.41397 2.13333
67 1YY5 FAD 0.00000005675 0.58043 2.14425
68 1NYT NAP 0.002285 0.42406 2.21402
69 4USR FAD 0.0000008909 0.51478 2.21607
70 2XWL CTP 0.003124 0.4417 2.24215
71 3GFB NAD 0.0004391 0.44685 2.28571
72 1MUU NAD 0.00002533 0.50455 2.29358
73 1MV8 NAD 0.00002042 0.44356 2.29358
74 5EZ7 FAD 0.000007229 0.49605 2.29592
75 4CNK FAD 0.00000003843 0.5766 2.30179
76 4XYB NDP 0.001366 0.41136 2.30179
77 4EIP K2C 0.0000002706 0.55826 2.30326
78 4EIP FAD 0.0000002706 0.55826 2.30326
79 3UOY NAP 0.00001686 0.50953 2.30326
80 3UOY FAD 0.00001686 0.50953 2.30326
81 3QVP FAD 0.000004781 0.50811 2.30326
82 4K5S FAD 0.0002485 0.46615 2.30326
83 3NKS FAD 0.000001191 0.52123 2.30608
84 3JV7 NAD 0.0003452 0.41287 2.31884
85 1GEG NAD 0.001465 0.42044 2.34375
86 4JNA FAD 0.00000000342 0.5592 2.35294
87 4XDY NAI 0.0001431 0.46985 2.36686
88 1E1M NAP 0.0000000603 0.59079 2.3913
89 1E1M FAD 0.0000000603 0.59079 2.3913
90 2R4J 13P 0.00003981 0.48314 2.39521
91 2R4J FAD 0.00003981 0.48314 2.39521
92 3H8V ATP 0.00001052 0.41914 2.39726
93 2Q1W NAD 0.0004343 0.43208 2.4024
94 3LXD FAD 0.00000000001806 0.68941 2.40964
95 2JAP NDP 0.001722 0.41512 2.42915
96 2JAH NDP 0.001801 0.41438 2.42915
97 4RDH AMP 0.0000007435 0.61946 2.43056
98 4RDI ATP 0.000001481 0.43882 2.43056
99 1KEW NAD 0.002051 0.41774 2.49307
100 1X14 NAD 0.0001603 0.50231 2.49377
101 4D04 FAD 0.000006474 0.52208 2.4952
102 4D04 NAP 0.000006474 0.52208 2.4952
103 2RGO FAD 0.00001117 0.48633 2.4952
104 4GKV NAD 0.0005814 0.42478 2.4952
105 5J60 FAD 0.000000008904 0.6032 2.5
106 5L95 AMP 0.00003486 0.41262 2.50896
107 1GY8 NAD 0.0008392 0.40501 2.51889
108 1BXK NAD 0.0001351 0.42431 2.53521
109 4D79 ATP 0.000001966 0.4377 2.53623
110 1YKJ FAD 0.0000009042 0.5551 2.53807
111 1YKJ PHB 0.0000009042 0.5551 2.53807
112 4DMG SAM 0.01121 0.42641 2.54453
113 1U1I NAD 0.00182 0.40195 2.55102
114 5N53 8NB 0.002427 0.47777 2.5641
115 1GUZ NAD 0.0003961 0.41035 2.58065
116 2RGH FAD 0.00603 0.41931 2.62697
117 2VHW NAI 0.0000283 0.4704 2.65252
118 5J6Y BGC 0.01458 0.42978 2.65957
119 5J6Y GLC 0.01458 0.42978 2.65957
120 5J7X FAD 0.000002154 0.51356 2.68714
121 1UWK NAD 0.0002806 0.44526 2.68714
122 1UWK URO 0.0002806 0.44526 2.68714
123 3Q9T FAY 0.0002123 0.44041 2.68714
124 5JJR SAH 0.005269 0.42746 2.68714
125 1P0F NAP 0.0009098 0.40604 2.68714
126 3A28 NAD 0.001883 0.41624 2.71318
127 1V8B NAD 0.0001237 0.44749 2.71399
128 1CER NAD 0.0001233 0.47245 2.71903
129 2IVD FAD 0.000001187 0.51227 2.71967
130 2RGJ FAD 0.00000000192 0.62857 2.73632
131 4UP4 NAG 0.03911 0.40945 2.74314
132 4UP4 NDG 0.03911 0.40945 2.74314
133 4RPL FAD 0.000006227 0.52367 2.75689
134 4RPL 3UC 0.000008521 0.52108 2.75689
135 2Y6Q I7T 0.00000009893 0.57449 2.76382
136 2Y6Q FAD 0.00000001402 0.57107 2.76382
137 2Q46 NAP 0.002928 0.41141 2.7668
138 2Q7V FAD 0.000000003736 0.61874 2.76923
139 2XVF FAD 0.007254 0.41302 2.80172
140 5JY6 NAD 0.001105 0.42695 2.80899
141 5MBX SP5 0.000001445 0.53976 2.8169
142 5MBX FAD 0.000001445 0.53976 2.8169
143 5H81 NAP 0.000466 0.4635 2.82776
144 2G5C NAD 0.0002169 0.42176 2.84698
145 4ZGS NAD 0.0001539 0.40928 2.84974
146 4L80 OXL 0.04259 0.4105 2.87356
147 4YNU LGC 0.00001297 0.49819 2.87908
148 4YNU FAD 0.00001027 0.49718 2.87908
149 1E5Q NDP 0.0002217 0.45527 2.88889
150 5TS5 FAD 0.0000006733 0.49393 2.89256
151 2BKX F6R 0.02203 0.4081 2.89256
152 1OBB NAD 0.0007053 0.44848 2.91667
153 3HAD NAD 0.001058 0.42675 2.92208
154 4AT0 FAD 0.001287 0.4534 2.94118
155 1H82 GZZ 0.000001845 0.54213 2.9661
156 1H82 FAD 0.00000134 0.54213 2.9661
157 3V1Y NAD 0.00006949 0.48253 2.96736
158 1YQZ FAD 0.00000000006955 0.70967 2.96804
159 4MO2 FAD 0.00000285 0.50917 2.98913
160 4MO2 FDA 0.000002983 0.50691 2.98913
161 3CMC NAD 0.002842 0.42202 2.99401
162 2CDC XYP 0.001873 0.42838 3.00546
163 2CDC NAP 0.002832 0.42141 3.00546
164 2CDC XYS 0.002832 0.42141 3.00546
165 2XVE FAD 0.00001576 0.50531 3.01724
166 5DN9 NAD 0.0002278 0.43025 3.02198
167 2HJR APR 0.0001929 0.40379 3.04878
168 3AB1 FAD 0.000000006477 0.60822 3.05556
169 4YCA NDP 0.00007231 0.48183 3.06122
170 1VQW FAD 0.000001982 0.50228 3.06346
171 1PN0 IPH 0.00000002672 0.59856 3.07102
172 1PN0 FAD 0.0000000244 0.59856 3.07102
173 1QO8 FAD 0.00000002222 0.59218 3.07102
174 4FWE FAD 0.0000001084 0.56854 3.07102
175 1GPE FAD 0.00000647 0.50584 3.07102
176 1X87 NAD 0.00002087 0.43036 3.07102
177 1RPN NDP 0.0009529 0.42216 3.07102
178 1EBF NAD 0.0003182 0.4018 3.07263
179 5G3U FDA 0.000001483 0.51941 3.07329
180 5G3U ITW 0.00001558 0.4905 3.07329
181 2GV8 FAD 0.000002787 0.50859 3.13199
182 2GVC FAD 0.000001944 0.50264 3.13199
183 2GV8 NDP 0.0001823 0.4731 3.13199
184 3GGO ENO 0.002182 0.40837 3.18471
185 3GGO NAI 0.002182 0.40837 3.18471
186 4ZRN NAD 0.0008272 0.41924 3.20513
187 3DXY SAM 0.001048 0.47807 3.21101
188 3QJ4 FAD 0.000002178 0.49272 3.21637
189 2UYQ SAM 0.003968 0.46492 3.22581
190 2Z3Y F2N 0.000000402 0.54763 3.26296
191 1DJN ADP 0.00000002678 0.51709 3.26296
192 2DT5 NAD 0.0001695 0.45983 3.31754
193 5U8U FAD 0.000000002444 0.65679 3.3264
194 4NBT NAD 0.004697 0.40336 3.33333
195 1VL8 NAP 0.002387 0.40491 3.37079
196 1ZMD FAD 0.0000000005393 0.65317 3.37553
197 1ZMD NAI 0.0000169 0.44387 3.37553
198 3G5S FAD 0.000000004871 0.60698 3.386
199 4TM3 FAD 0.00004306 0.49446 3.386
200 5JAQ NAI 0.001399 0.41327 3.44828
201 1PS9 FAD 0.000000007337 0.60805 3.45489
202 2DKH FAD 0.0003097 0.46239 3.45489
203 2DKH 3HB 0.001064 0.44864 3.45489
204 1EZ4 NAD 0.0001848 0.41503 3.45912
205 5TTJ FAD 0.0000004002 0.54154 3.46939
206 4J4H NAI 0.001684 0.41739 3.4749
207 4J4H 1J1 0.001684 0.41739 3.4749
208 1LDN NAD 0.00008112 0.44008 3.48101
209 1EQ2 NAP 0.002928 0.40885 3.54839
210 2F1K NAP 0.00004749 0.43158 3.58423
211 4EUE NAI 0.0003544 0.42116 3.58852
212 4YUW S4M 0.01253 0.41088 3.61842
213 4YUW 4JU 0.01283 0.41088 3.61842
214 1QMG APX 0.00282 0.42632 3.62595
215 1YXM ADE 0.0006394 0.50189 3.63036
216 2VVM FAD 0.0000001385 0.55989 3.63636
217 2VVL FAD 0.0000002699 0.50663 3.63636
218 2BRY FAD 0.00000001684 0.57375 3.64683
219 3IHG FAD 0.000000005837 0.56798 3.64683
220 4TXI FAD 0.00000002037 0.56598 3.64683
221 1KNR FAD 0.0000001888 0.55499 3.64683
222 4J1Q NDP 0.0005673 0.40501 3.66379
223 5VN0 FAD 0.0000000001418 0.63307 3.66795
224 5VN0 NAI 0.000000006854 0.48315 3.66795
225 5GZ6 NDP 0.001264 0.44829 3.68098
226 5GZ6 7C3 0.002108 0.43171 3.68098
227 3ZNN FAD 0.000001396 0.54256 3.7464
228 3ZNN 4WL 0.000001396 0.54256 3.7464
229 2DFV NAD 0.0002091 0.41618 3.7464
230 1H5Q NAP 0.002798 0.40712 3.77358
231 5A04 NDP 0.005301 0.40528 3.83481
232 5A04 BGC 0.006549 0.40528 3.83481
233 1MO9 KPC 0.00000004283 0.62168 3.83877
234 1MO9 FAD 0.00000005147 0.61757 3.83877
235 1Q9I FAD 0.00000002667 0.60812 3.83877
236 1Q9I TEO 0.00000002667 0.60812 3.83877
237 5HSA FAS 0.00000242 0.51618 3.83877
238 2V6O FAD 0.000118 0.51517 3.83877
239 1NAA 6FA 0.0000028 0.46455 3.83877
240 1NAA ABL 0.00000527 0.42384 3.83877
241 4J36 1HR 0.00000003758 0.58544 3.85542
242 4J36 FAD 0.00000001 0.58158 3.85542
243 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.03255 0.41592 3.87597
244 3OJO NAD 0.00001157 0.43801 3.94432
245 1SC6 NAD 0.000314 0.42262 3.9604
246 4D7E FAD 0.00005102 0.46125 3.9627
247 2JHF NAD 0.01225 0.42026 4.01069
248 5MQ6 NDP 0.00002346 0.51505 4.03071
249 4K28 NAD 0.00004169 0.49565 4.03071
250 1NVM NAD 0.0003666 0.41696 4.03071
251 3GMB FAD 0.00000006336 0.55882 4.09639
252 5TUK FAD 0.00000002591 0.53916 4.16667
253 2C7G FAD 0.0008651 0.46668 4.16667
254 2C7G ODP 0.0008265 0.46668 4.16667
255 5BXV MGP 0.02474 0.42911 4.16667
256 5E8J SAH 0.02946 0.40183 4.16667
257 4NTC FAD 0.00000000396 0.61782 4.1791
258 3KB6 NAD 0.0003752 0.44956 4.19162
259 1E3W NAD 0.0004315 0.44087 4.21456
260 4HA6 FAD 0.01082 0.41179 4.22265
261 1E6W NAD 0.001301 0.42241 4.23077
262 4JK3 NAD 0.0001803 0.41526 4.2471
263 2I3G NAP 0.0003565 0.44103 4.26136
264 3FPZ AHZ 0.007539 0.43895 4.29448
265 2B4R NAD 0.0001655 0.4289 4.34783
266 2B4R AES 0.0004085 0.41215 4.34783
267 3L9W AMP 0.0001686 0.42865 4.35835
268 3L9W GSH 0.0002702 0.41512 4.35835
269 5M67 3D1 0.0001741 0.45605 4.38413
270 5M67 ADE 0.0001826 0.45527 4.38413
271 5M67 NAD 0.0001878 0.45482 4.38413
272 2X3N FAD 0.00000006036 0.55006 4.41459
273 2WET FAD 0.0000006097 0.53802 4.41459
274 5EOW FAD 0.000000001454 0.61589 4.44444
275 4M73 M72 0.002613 0.40125 4.45104
276 3WMX NAD 0.0006146 0.44423 4.46927
277 2VYN NAD 0.00007038 0.43349 4.49102
278 3OND ADN 0.0001928 0.45338 4.5082
279 3OND NAD 0.0001928 0.45338 4.5082
280 1QAN SAH 0.003782 0.42397 4.5082
281 1NPD NAD 0.001488 0.43489 4.51389
282 4X9M FAD 0.000001351 0.52394 4.54545
283 3GDH SAH 0.006728 0.4074 4.56432
284 5EVY FAD 0.000004914 0.544 4.56621
285 5FJN FAD 0.000001664 0.52355 4.60526
286 5FJN BE2 0.000002149 0.52355 4.60526
287 4REP FAD 0.000001224 0.52397 4.60653
288 1JNR FAD 0.00000007699 0.60685 4.66667
289 3WLE NAD 0.0008249 0.41803 4.69208
290 3ITJ FAD 0.00000004642 0.59101 4.73373
291 3EGV SAH 0.003289 0.44065 4.7619
292 3E1T FAD 0.000000002755 0.62715 4.79846
293 5BUK FAD 0.000000009275 0.60944 4.79846
294 1J0X NAD 0.0002084 0.44787 4.81928
295 2D5A COA 0.009234 0.4043 4.86111
296 1TE2 PGA 0.04217 0.4081 4.86726
297 1U7T NAD 0.001114 0.43076 4.98084
298 2A92 NAI 0.00099 0.40684 4.98442
299 4MOP 2H5 0.000003242 0.43228 4.9904
300 2B6N ALA PRO THR 0.01648 0.41042 5.03597
301 5BR7 FAD 0.00001139 0.40063 5.08906
302 3OFK SAH 0.002822 0.4295 5.09259
303 1J49 NAD 0.00009181 0.42989 5.1051
304 5KKA 6V0 0.0004125 0.41828 5.12821
305 5AYV KPL 0.0007294 0.41869 5.17799
306 5AYV NAP 0.0001666 0.40571 5.17799
307 3UCL NAP 0.000007643 0.5238 5.18234
308 3UCL CYH 0.000006714 0.52332 5.18234
309 3UCL FAD 0.000006714 0.52332 5.18234
310 2B9W FAD 0.000006449 0.51618 5.18234
311 2YG3 FAD 0.0000005467 0.50318 5.18234
312 3LU1 NAD 0.001974 0.41545 5.21978
313 3LAD FAD 0.000000001025 0.6411 5.2521
314 2WPF WPF 0.00000001016 0.65906 5.25253
315 2WPF FAD 0.000000009643 0.65749 5.25253
316 2V57 PRL 0.04554 0.40097 5.26316
317 1YJQ NAP 0.0009613 0.40875 5.28053
318 2I7C AAT 0.0007788 0.42019 5.30035
319 3EGI ADP 0.002463 0.4749 5.33981
320 1ZK7 FAD 0.00009415 0.49808 5.35332
321 4YRY FAD 0.00000000281 0.62507 5.37428
322 4YRY NAD 0.00000004134 0.59699 5.37428
323 3GF4 FAD 0.00001118 0.41366 5.38462
324 3GF4 UPG 0.000007534 0.40956 5.38462
325 3LZW FAD 0.00101 0.44841 5.42169
326 3LZW NAP 0.00257 0.44832 5.42169
327 3NGL NAP 0.0069 0.41561 5.43478
328 2Q0L FAD 0.00000001331 0.5467 5.46624
329 2Q0L NAP 0.000154 0.50839 5.46624
330 1E6E FAD 0.00000001825 0.58445 5.46875
331 1Y8Q ATP 0.00001695 0.51631 5.56622
332 2GZ3 NAP 0.002522 0.41265 5.56622
333 2OOR NAD 0.0009515 0.45003 5.74713
334 2OOR TXP 0.006262 0.40089 5.74713
335 4IV9 FAD 0.000005925 0.50061 5.75816
336 4AP3 NAP 0.000007618 0.40414 5.75816
337 4AP3 FAD 0.000007618 0.40414 5.75816
338 2FR1 NDP 0.0002405 0.44445 5.76132
339 1C0I BE2 0.008635 0.41755 5.78512
340 1C0I FAD 0.008635 0.41755 5.78512
341 5ITV NAI 0.001001 0.40304 5.88235
342 1CF2 NAP 0.0003741 0.40845 5.93472
343 1O6Z NAD 0.0001773 0.40706 5.94059
344 2AQJ FAD 0.001546 0.45841 5.94796
345 2AQJ TRP 0.001891 0.45395 5.94796
346 1XDS SAM 0.007501 0.43118 5.9501
347 5JE8 NAD 0.0001656 0.47099 5.96026
348 4RSL FAD 0.000001401 0.51706 6.06742
349 1ZEM NAD 0.0001112 0.42133 6.14203
350 1HYH NAD 0.00004183 0.47627 6.14887
351 3BGD SAH 0.01021 0.40242 6.15385
352 5O4J 9KH 0.001753 0.40272 6.20438
353 5O4J SAH 0.001753 0.40272 6.20438
354 1XXR MAN 0.03362 0.40673 6.21118
355 3NTA FAD 0.00000000003984 0.68419 6.33397
356 3NT6 FAD 0.00000000007761 0.67375 6.33397
357 3TWO NDP 0.002156 0.40193 6.33397
358 3WV8 ATP 0.000006552 0.43706 6.42202
359 3VYW SAM 0.005036 0.42168 6.49351
360 5MZI FAD 0.000000002596 0.6494 6.50759
361 5MZI FYK 0.000000002809 0.6494 6.50759
362 4GLL NAD 0.001431 0.4001 6.52819
363 3L4S NAD 0.0008229 0.40852 6.54762
364 3L4S 3PG 0.000991 0.40852 6.54762
365 2YVJ FAD 0.0000000001445 0.66183 6.61765
366 2YVJ NAI 0.000003763 0.42735 6.61765
367 1W73 NAP 0.000458 0.45634 6.62252
368 2GMH FAD 0.00000002823 0.53463 6.71785
369 3ORF NAD 0.001862 0.41911 6.77291
370 3SJU NDP 0.001963 0.41296 6.81004
371 1O94 ADP 0.000000007955 0.53951 6.875
372 1WOG 16D 0.03358 0.40948 6.88525
373 3RNM FAD 0.0000000008168 0.57137 6.89655
374 4C3Y FAD 0.000001004 0.53012 6.90979
375 4C3Y ANB 0.000003266 0.5181 6.90979
376 1A8S PPI 0.0239 0.4194 6.95971
377 4J56 FAD 0.000000006964 0.61403 7.01754
378 1LLU NAD 0.0009117 0.41233 7.01754
379 4JUI EGR 0.04134 0.40846 7.02128
380 1COY AND 0.00000377 0.52611 7.10059
381 1COY FAD 0.000001463 0.52415 7.10059
382 2VDV SAM 0.004507 0.44205 7.10173
383 1ORR NAD 0.001098 0.407 7.20461
384 4GUT FAD 0.0000001911 0.56387 7.25806
385 4HSU FAD 0.0000003112 0.55318 7.25806
386 4GUS FAD 0.0000001457 0.50063 7.25806
387 3G6N MET ALA SER 0.02932 0.41664 7.32984
388 1KYQ NAD 0.0000003406 0.62781 7.66423
389 4USQ FAD 0.0005228 0.45482 7.75623
390 3S5W FAD 0.0000007895 0.50862 7.77538
391 5MDH NAD 0.0009571 0.43338 7.80781
392 2E5V FAD 0.00000001064 0.60559 7.83898
393 3ABI NAD 0.00004274 0.44571 7.94521
394 1GET NAP 0.00000001311 0.63188 8
395 1GET FAD 0.00000001148 0.63188 8
396 2DC1 NAD 0.0001679 0.41607 8.05085
397 5I39 FAD 0.000003465 0.50612 8.08823
398 2AHR NAP 0.003915 0.40646 8.10811
399 2CUL FAD 0.00000001784 0.58282 8.18966
400 1ELI PYC 0.00009867 0.45368 8.22622
401 1YKF NAP 0.004499 0.40166 8.23864
402 3HDY GDU 0.000008442 0.40204 8.31234
403 3HDY FAD 0.000009992 0.40075 8.31234
404 3HDY FDA 0.000007691 0.40071 8.31234
405 4O0L NDP 0.002885 0.40661 8.36364
406 2PS1 ORO 0.03571 0.40803 8.40708
407 4E5N NAD 0.0002401 0.42317 8.48485
408 2PZM UDP 0.00175 0.41389 8.48485
409 2PZM NAD 0.00175 0.41389 8.48485
410 4YSX FAD 0.00000002963 0.58422 8.51064
411 1F8G NAD 0.001363 0.44325 8.59375
412 4DPL NAP 0.0025 0.41149 8.6351
413 1N2X SAM 0.003887 0.42037 8.63787
414 1L1E SAH 0.005662 0.41943 8.7108
415 5TUF FAD 0.00000002207 0.59494 8.80196
416 5TUF TDC 0.0000001525 0.44424 8.80196
417 5JCA FAD 0.000000007491 0.60947 8.80282
418 5JCA NDP 0.000000033 0.60947 8.80282
419 5T46 MGP 0.04414 0.41389 9.09091
420 3I6I NDP 0.0007376 0.42218 9.24856
421 2F5Z FAD 0.0000000004732 0.65526 9.375
422 2NAD NAD 0.001314 0.40959 9.41476
423 3SSO SAH 0.00158 0.41243 9.54654
424 4YAG NAI 0.001447 0.41592 9.68858
425 1LJ8 NAD 0.007427 0.41121 9.73631
426 1M2W NAD 0.01085 0.40129 9.73631
427 3QV1 NAD 0.00009822 0.41899 9.7561
428 2PXX SAH 0.001215 0.45284 9.76744
429 2A8X FAD 0.000000000637 0.57356 9.78887
430 3SQP FAD 0.00000002878 0.67047 9.83264
431 2NUO BGC 0.007787 0.44203 9.83607
432 4CQM NAP 0.002119 0.41426 9.83607
433 4JJF FE9 0.0005417 0.40252 9.88372
434 4JJF N2I 0.0008355 0.40235 9.88372
435 2FZW NAD 0.002875 0.40597 9.91957
436 1GTE FAD 0.00000007296 0.45028 9.98081
437 3QFA FAD 0.000000001278 0.6376 10.3448
438 2V6G NAP 0.0004126 0.41657 10.4396
439 3A4T SFG 0.004178 0.42209 10.5839
440 2CDU FAD 0.00000000002123 0.68935 10.6195
441 2CDU ADP 0.0000001731 0.4587 10.6195
442 1FL2 FAD 0.00000000208 0.62423 10.6452
443 1LSS NAD 0.000003632 0.44369 10.7143
444 2FKA BEF 0.006863 0.4434 10.8527
445 2PV7 NAD 0.0002847 0.45433 11.0738
446 4TQG NDP 0.0001416 0.42421 11.4551
447 3WGT QSC 0.0000007377 0.54472 11.5274
448 3WGT FAD 0.0000007418 0.54333 11.5274
449 4II2 ATP 0.000004368 0.55724 12.0482
450 2CVQ NDP 0.0006988 0.43577 12.2324
451 5ODQ FAD 0.000000134 0.5102 12.5
452 1FEC FAD 0.0000000009691 0.64907 13.0612
453 4UP3 FAD 0.00000001621 0.59374 13.3758
454 4UP3 NDP 0.0001618 0.40005 13.3758
455 3U31 NAD 0.000745 0.45465 13.4483
456 2CVZ NDP 0.004457 0.40939 13.4948
457 4NBU NAI 0.0005877 0.4106 13.6
458 3T31 DCQ 0.00003168 0.52801 13.73
459 3T31 FAD 0.00003005 0.52702 13.73
460 4M52 FAD 0.0000000004834 0.65305 13.8196
461 1BZL FAD 0.0000000217 0.64399 13.9918
462 1HE1 AF3 0.02866 0.41638 14.0741
463 2HQM FAD 0.000000002101 0.62969 14.6138
464 4QTU SAM 0.002453 0.43906 14.8148
465 2NVK FAD 0.00002819 0.51464 14.9712
466 1D1T NAD 0.0009502 0.42221 15.0134
467 4OBW SAM 0.01244 0.41021 15.1751
468 2V3A FAD 0.0000000001942 0.65939 16.3148
469 2V3B FAD 0.0000000006432 0.63855 16.3148
470 1VDC FAD 0.0119 0.41347 16.8168
471 3CTY FAD 0.0000000005015 0.65616 17.2414
472 4EMI NAD 0.0000000002923 0.68718 17.2745
473 4EMI FAD 0.00000000003292 0.68718 17.2745
474 4EMJ FAD 0.000000000128 0.62715 17.2745
475 3NTD FAD 0.00000000003784 0.685 17.4664
476 3VY6 BGC BGC 0.005429 0.45408 17.7305
477 1LVL FAD 0.00008597 0.49742 18.559
478 3FG2 FAD 0.000000000007246 0.7175 19.0594
479 3F8D FAD 0.00000005343 0.61011 19.195
480 4JDR FAD 0.000000001394 0.63436 20.4641
481 5JCM FAD 0.000000001764 0.66104 20.6208
482 5JCM ISD 0.0000000019 0.66104 20.6208
483 5JCM NAD 0.0000000019 0.66104 20.6208
484 3GD4 FAD 0.0000000000893 0.53002 20.7294
485 3GD4 NAD 0.000000000267 0.46819 20.7294
486 4NTD FAD 0.0006224 0.45683 21.1765
487 3KLJ FAD 0.00000000007551 0.65619 21.2987
488 4BV6 FAD 0.00000000004145 0.69006 21.7039
489 2RAB NAD 0.000000002252 0.6594 22.0302
490 2RAB FAD 0.0000000004115 0.65933 22.0302
491 2GAG NAD 0.000000002885 0.61514 22.2222
492 3AD8 NAD 0.000000005104 0.59719 22.2222
493 3AD8 PYC 0.00004191 0.49329 22.2222
494 3AD8 FAD 0.00004191 0.49329 22.2222
495 2GAG FOA 0.000017 0.49032 22.2222
496 2GAG FAD 0.000017 0.49032 22.2222
497 3ICS FAD 0.00000000001793 0.69669 23.4165
498 3ICR FAD 0.00000000003683 0.68314 23.4165
499 3ICT FAD 0.00000000005284 0.67751 23.4165
500 3ICT ADP 0.0000002348 0.43197 23.4165
501 3ICS ADP 0.0000007059 0.42334 23.4165
502 1TDF FAD 0.002146 0.44333 24.0506
503 1TDF NAP 0.005725 0.44076 24.0506
504 3CGB FAD 0.00000000001552 0.67264 25.7198
505 1Q1R FAD 0.00000000001165 0.67694 26.8714
506 2NPX FAD 0.00000000003343 0.66112 29.5302
507 2NPX NAD 0.0000000002946 0.51515 29.5302
508 3CGD NAD 0.0000000001393 0.71868 30.4167
509 3CGD FAD 0.0000000001393 0.71868 30.4167
510 3CGD COA 0.0000000001393 0.71868 30.4167
511 5KMS FAD 0.0000000001247 0.66186 34.0741
512 5KMS NAD 0.00000000594 0.63432 34.0741
513 1XHC FAD 0.000000000004468 0.71355 36.5123
514 4G74 FAD 1.197e-17 0.89382 40.8367
515 4G74 UQ5 8.964e-17 0.73689 40.8367
Pocket No.: 2; Query (leader) PDB : 5JWC; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5jwc.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5JWC; Ligand: 4W0; 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: 5jwc.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5JWC; Ligand: 4W0; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 5jwc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U70 MTX 0.04817 0.40462 2.68817
2 1U70 NDP 0.04817 0.40462 2.68817
3 4TUZ 36J 0.01043 0.40273 3.13725
4 4KWD JF2 0.02452 0.40085 3.50318
5 5IKH 6BW 0.02659 0.40784 4.22265
6 4KM2 TOP 0.01109 0.4338 5.02793
7 4A0M NAD 0.03472 0.40075 5.24194
8 4OIV XX9 0.02473 0.41562 5.75221
9 2I0G I0G 0.04587 0.40956 9.72763
Pocket No.: 5; Query (leader) PDB : 5JWC; Ligand: 4W0; 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: 5jwc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5JWC; Ligand: 4W0; 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: 5jwc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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