Receptor
PDB id Resolution Class Description Source Keywords
3T58 2.4 Å EC: 1.8.3.2 C76A/C455S MUTANT OF MOUSE QSOX1 CONTAINING AN INTERDOMAIN D MUS MUSCULUS OXIDOREDUCTASE
Ref.: THE DYNAMIC DISULPHIDE RELAY OF QUIESCIN SULPHYDRYL NATURE V. 488 414 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:601;
B:601;
C:601;
D:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T58 2.4 Å EC: 1.8.3.2 C76A/C455S MUTANT OF MOUSE QSOX1 CONTAINING AN INTERDOMAIN D MUS MUSCULUS OXIDOREDUCTASE
Ref.: THE DYNAMIC DISULPHIDE RELAY OF QUIESCIN SULPHYDRYL NATURE V. 488 414 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3T58 - 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 7 families.
1 3T58 - 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 7 families.
1 3T58 - 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 : 3T58; Ligand: FAD; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 3t58.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CQG 55C 0.01501 0.42385 1.15607
2 5EHR 5OD 0.02062 0.40622 1.15607
3 1M2Z BOG 0.006486 0.46843 2.33463
4 4TUZ 36J 0.02223 0.4046 2.35294
5 4WGF HX2 0.02334 0.41063 2.92683
6 4OKD GLC GLC GLC 0.01143 0.43495 3.08285
7 1TV5 N8E 0.007025 0.44302 3.16027
8 3W54 RNB 0.01182 0.40741 3.34347
9 3M31 FAD 0.0002762 0.42388 3.35052
10 1GEG GLC 0.01858 0.44541 3.51562
11 4UA3 COA 0.005272 0.41661 3.60825
12 3TDC 0EU 0.00004501 0.57935 3.66089
13 3IA4 MTX 0.01577 0.40834 3.7037
14 3SHZ 5CO 0.03086 0.40104 3.7464
15 4UY1 TJM 0.03001 0.40166 3.81679
16 5VRH PLM 0.03036 0.40609 4.04624
17 3IX9 MTX 0.005808 0.43337 4.21053
18 1QY8 RDI 0.01134 0.41165 4.83271
19 5UC9 MYR 0.006064 0.44932 4.86726
20 3ZPG 5GP 0.02829 0.40604 5.2356
21 5TWO 7MV 0.0107 0.40301 5.51471
22 1K7L 544 0.002856 0.41235 5.55556
23 1R6N 434 0.03852 0.40559 5.6872
24 5FQK 6NT 0.01176 0.43379 5.94796
25 5AHS SIN 0.0458 0.40378 5.98504
26 5OCA 9QZ 0.006279 0.44758 6.34921
27 2QES ADE 0.02391 0.41483 6.51341
28 1YRX FMN 0.01161 0.41116 6.61157
29 3AHQ FAD 0.00004318 0.44685 6.74374
30 4I67 G G G RPC 0.0302 0.40152 6.89655
31 2E2R 2OH 0.003502 0.40718 7.37705
32 5LX9 OLB 0.01663 0.40723 7.39437
33 2VWA PTY 0.01773 0.43277 7.92079
34 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.0154 0.44185 8.5034
35 2BYC FMN 0.02326 0.40363 8.75912
36 4LO2 GAL BGC 0.01906 0.40553 8.84354
37 4YSX E23 0.03804 0.40392 8.86525
38 5DKK FMN 0.002475 0.43111 8.96552
39 5DJU FMN 0.00818 0.40817 9.65517
40 5UGW GSH 0.001119 0.49778 9.71429
41 3RV5 DXC 0.01028 0.46543 10.1124
42 2CB8 MYA 0.02773 0.41139 10.3448
43 4QWT ACD 0.001603 0.40363 10.79
44 1NF8 BOG 0.004175 0.46823 11.1111
45 4LWU 20U 0.0232 0.40022 12.9412
46 3UST FAD 0.00001497 0.43753 13.1086
47 2XN5 FUN 0.01611 0.41539 17.1429
48 1OQC FAD 0.000000001758 0.60294 24.8
49 1JR8 FAD 0.0000000002743 0.62174 28.2051
50 2HJ3 FAD 0.00000001434 0.65389 30.4
Pocket No.: 2; Query (leader) PDB : 3T58; Ligand: FAD; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 3t58.bio4) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RL4 BL5 0.03561 0.40435 2.65957
2 3T50 FMN 0.01065 0.40751 3.125
3 5SVV FMN 0.005704 0.41643 3.64964
4 3TL1 JRO 0.03067 0.41014 3.77358
5 4F4S EFO 0.0404 0.40367 3.94737
6 2IYG FMN 0.02613 0.40232 4.03226
7 2WKQ FMN 0.007382 0.41472 4.21687
8 3M0J OAF 0.02591 0.40612 4.23453
9 3IS2 FAD 0.001916 0.40313 4.54545
10 3D72 FAD 0.002988 0.40219 6.04027
11 1N9L FMN 0.006181 0.41822 7.33945
12 4WUJ FMN 0.00794 0.41329 8.16327
13 4OUJ LBT 0.04182 0.40091 9.12052
14 2V0U FMN 0.007009 0.41574 9.58904
15 5EFW FMN 0.005101 0.42199 9.65517
16 2PR5 FMN 0.008098 0.4129 10.6061
17 5LWY OLB 0.01503 0.41059 18.6916
Pocket No.: 3; Query (leader) PDB : 3T58; Ligand: FAD; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 3t58.bio3) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MBC FMN 0.02023 0.40099 2.83286
2 3KP6 SAL 0.04831 0.41043 3.97351
3 3RET SAL 0.0209 0.40365 8.91089
Pocket No.: 4; Query (leader) PDB : 3T58; Ligand: FAD; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 3t58.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CX8 TG6 0.03868 0.41105 2.2869
2 5ICK FEZ 0.01556 0.40001 7.86026
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