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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: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U9U; Ligand: FAD; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 4u9u.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5H2U 1N1 1.87266
2 3FIU POP 2.00803
3 2OG2 MLI 2.13523
4 1KQR MNA 2.23464
5 6GEH FAD 2.34375
6 2P3I MNA 2.48447
7 2ZWS PLM 2.4911
8 1KJ8 GAR 2.4911
9 1NE7 16G 2.4911
10 3BY9 SIN 2.84698
11 2ASF CIT 2.91971
12 3QDX CBS 3.4965
13 2QTZ FAD 3.55872
14 2QTZ NAP 3.55872
15 1T9M FMN 3.73832
16 1DDG FAD 3.91459
17 5AOG IAC 3.91459
18 5D63 FUC GAL GLA 3.91459
19 5KK4 44E 4.16667
20 4CQK PIO 4.25532
21 3G5N PB2 4.27046
22 6BXL SAM 4.27046
23 1KZL CRM 4.32692
24 5WHT SIA GAL 4.34783
25 5WHT SIA GAL GLC 4.34783
26 4YHB FAD 4.3956
27 4DE3 DN8 4.56274
28 1USR SIA 4.62633
29 1USR SIA WIA 4.62633
30 3UEC ALA ARG TPO LYS 4.79452
31 4RHS SIA SIA GAL 4.91803
32 4TVD BGC 4.98221
33 3A3B FMN 5.26316
34 3A3B RBF 5.26316
35 3N6M GTP 5.33808
36 2NU5 NAG 5.7377
37 2XG5 EC2 5.78035
38 2XG5 EC5 5.78035
39 4F07 FAD 5.78947
40 2ILZ GTP 6.04982
41 4G6I RS3 6.19048
42 3CB0 FMN 6.35838
43 3I7V B4P 7.46269
44 2AJH MET 8.67347
45 5AMH EF2 8.8
46 3FJO FAD 8.8968
47 5FA6 NAP 8.8968
48 5FA6 FMN 8.8968
49 5FA6 FAD 8.8968
50 3QFS FAD 8.8968
51 3QFS NAP 8.8968
52 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL 10.2679
53 4LO6 SIA GAL 10.3203
54 4NRT 2NG 11.032
55 2VOH CIT 11.5385
56 5GXU FAD 13.5231
57 1PVC ILE SER GLU VAL 14.7059
58 1OYY AGS 16.726
59 3K0T BGC 16.7832
60 2PIA FMN 17.4377
61 3CM2 X23 17.6923
62 4YRY FAD 18.5053
63 4YRY NAD 18.5053
64 1A8P FAD 19.3798
65 2QQC AG2 20.7547
66 1N13 AG2 21.1538
67 1EP2 FAD 22.2222
68 4DQL FAD 23.8434
69 4DQL NAP 23.8434
70 1EWY FAD 24.5552
71 2BSA FAD 24.5552
72 2BSA NAP 24.5552
73 5JCA FAD 25.3521
74 4G1V FAD 25.9786
75 3JQQ A2P 25.9786
76 3JQQ FAD 25.9786
77 2XNJ FAD 26.3158
78 2XNJ NAP 26.3158
79 1FND FAD 28.6624
80 1FND A2P 28.6624
81 5O0X FAD 28.866
82 1KRH FAD 29.5374
83 2CND FAD 30.3704
84 5H5J FAD 30.605
85 2VNI FAD 30.8824
86 2VNI A2P 30.8824
87 1GAW FAD 30.9609
88 5VW2 NAP 30.9609
89 5VW2 FDA 30.9609
90 5YLY FAD 30.9609
91 1TLL FAD 31.3167
92 3OZV ECN 31.3167
93 3OZV FAD 31.3167
94 1SM4 FAD 31.6726
95 2EIX FAD 32.0988
96 1QX4 FAD 32.1168
97 3VO1 FAD 32.3843
98 1F20 FAD 32.3843
99 2RC5 FAD 32.7402
100 3W2E FAD 32.8413
101 3W2E NAD 32.8413
102 3MHP FAD 33.0961
103 1QFY FAD 33.0961
104 1QFY NAP 33.0961
105 4WQM FAD 33.452
106 3CRZ NAP 33.463
107 3CRZ FAD 33.463
108 4B4D FAD 35.4962
109 5OGX FAD 41.9929
Pocket No.: 2; Query (leader) PDB : 4U9U; Ligand: FAD; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 4u9u.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1VA6 P2S 2.84698
2 3RK0 AMP 3.37553
3 3QDV NDG 3.4965
4 5VKM GAL SIA 3.55872
5 2ZJ5 ADP 4.27046
6 5WHT SIA 4.34783
7 4U60 SIA 4.62633
8 4Z2S NDG 6.33803
9 4Z2S NAG 6.33803
10 1DCP HBI 6.73077
11 1J6W MET 8
12 2OFD NGA 8.8968
13 4FOU C2E 13.6752
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