Receptor
PDB id Resolution Class Description Source Keywords
4U9U 1.55 Å EC: 1.6.5.- CRYSTAL STRUCTURE OF NQRF FAD-BINDING DOMAIN FROM VIBRIO CHO VIBRIO CHOLERAE SODIUM TRANSLOCATION OXIDOREDUCTASE
Ref.: STRUCTURE OF THE V. CHOLERAE NA+-PUMPING NADH:QUINO OXIDOREDUCTASE. NATURE V. 516 62 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:1502;
A:1502;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MG B:1503;
A:1503;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
NA B:1504;
A:1504;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
FAD A:1501;
B:1501;
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
4U9U 1.55 Å EC: 1.6.5.- CRYSTAL STRUCTURE OF NQRF FAD-BINDING DOMAIN FROM VIBRIO CHO VIBRIO CHOLERAE SODIUM TRANSLOCATION OXIDOREDUCTASE
Ref.: STRUCTURE OF THE V. CHOLERAE NA+-PUMPING NADH:QUINO OXIDOREDUCTASE. NATURE V. 516 62 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4U9U - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4U9U - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4U9U - 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U9U; Ligand: FAD; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 4u9u.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OG2 MLI 0.03643 0.40092 2.13523
2 1KQR MNA 0.003105 0.44033 2.23464
3 2ZWS PLM 0.001918 0.45785 2.4911
4 3BY9 SIN 0.03479 0.4019 2.84698
5 2QTZ FAD 0.00000002161 0.59777 3.55872
6 2QTZ NAP 0.0000005302 0.59777 3.55872
7 1T9M FMN 0.007486 0.40595 3.73832
8 1DDG FAD 0.0000002017 0.58667 3.91459
9 4YHB FAD 0.00009058 0.4843 4.3956
10 3UEC ALA ARG TPO LYS 0.01682 0.41866 4.79452
11 3A3B FMN 0.0006153 0.48038 5.26316
12 3A3B RBF 0.0007877 0.47502 5.26316
13 2XG5 EC5 0.003004 0.45587 5.78035
14 2XG5 EC2 0.003004 0.45587 5.78035
15 2ILZ GTP 0.02173 0.40284 6.04982
16 3I7V B4P 0.01057 0.44312 7.46269
17 5FA6 NAP 0.0000005849 0.63817 8.8968
18 5FA6 FMN 0.0000005627 0.63806 8.8968
19 5FA6 FAD 0.0000005627 0.63806 8.8968
20 3QFS NAP 0.0000001892 0.62289 8.8968
21 3QFS FAD 0.0000001892 0.62289 8.8968
22 3FJO FAD 0.00000002803 0.5928 8.8968
23 2VOH CIT 0.03361 0.413 11.5385
24 5GXU FAD 0.00000001117 0.65608 13.5231
25 1OYY AGS 0.02002 0.40065 16.726
26 2PIA FMN 0.000002892 0.53217 17.4377
27 4YRY NAD 0.00001366 0.55017 18.5053
28 1A8P FAD 0.0000005593 0.56135 19.3798
29 2QQC AG2 0.01634 0.41505 20.7547
30 1N13 AG2 0.01704 0.41413 21.1538
31 1EP2 FAD 0.0001631 0.4519 22.2222
32 4DQL FAD 0.00000001045 0.64928 23.8434
33 4DQL NAP 0.00000004863 0.64928 23.8434
34 1EWY FAD 0.0000000003261 0.7551 24.5552
35 2BSA NAP 0.00000001848 0.68744 24.5552
36 2BSA FAD 0.00000001721 0.68744 24.5552
37 4G1V FAD 0.000000003011 0.68056 25.9786
38 3JQQ FAD 0.0000002644 0.61805 25.9786
39 3JQQ A2P 0.0000001747 0.61723 25.9786
40 2XNJ FAD 0.0000002754 0.52788 26.3158
41 2XNJ NAP 0.0000001192 0.44405 26.3158
42 1FND FAD 0.00000001806 0.66069 28.6624
43 1FND A2P 0.00000001806 0.66069 28.6624
44 5O0X FAD 0.000002415 0.49067 28.866
45 1KRH FAD 0.000000005202 0.64281 29.5374
46 2CND FAD 0.000000262 0.58888 30.3704
47 5H5J FAD 0.0000000001057 0.69924 30.605
48 2VNI FAD 0.000001309 0.44559 30.8824
49 2VNI A2P 0.000001309 0.44559 30.8824
50 5VW2 FDA 0.000000001365 0.7245 30.9609
51 5VW2 NAP 0.000000001365 0.7245 30.9609
52 1GAW FAD 0.0000000003651 0.63763 30.9609
53 3OZV FAD 0.00000007004 0.6505 31.3167
54 1TLL FAD 0.000000003378 0.64997 31.3167
55 3OZV ECN 0.000000281 0.62879 31.3167
56 1SM4 FAD 0.0000000008649 0.63742 31.6726
57 2EIX FAD 0.000004961 0.5422 32.0988
58 1QX4 FAD 0.00001224 0.53586 32.1168
59 3VO1 FAD 0.0000000005459 0.73346 32.3843
60 1F20 FAD 0.000000004652 0.64443 32.3843
61 2RC5 FAD 0.000000001026 0.69128 32.7402
62 3W2E NAD 0.0000005909 0.60396 32.8413
63 3W2E FAD 0.0000005909 0.60396 32.8413
64 1QFY FAD 0.00000001043 0.6753 33.0961
65 1QFY NAP 0.00000001043 0.6753 33.0961
66 3MHP FAD 0.000000001392 0.65371 33.0961
67 4WQM FAD 0.000000005147 0.65936 33.452
68 3CRZ FAD 0.0000001212 0.59589 33.463
69 3CRZ NAP 0.0000006401 0.45862 33.463
70 4B4D FAD 0.0000001041 0.59865 35.4962
Pocket No.: 2; Query (leader) PDB : 4U9U; Ligand: FAD; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 4u9u.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4U60 SIA 0.0234 0.40076 4.62633
2 2OFD NGA 0.03206 0.40174 8.8968
3 4FOU C2E 0.01688 0.40208 13.6752
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