Receptor
PDB id Resolution Class Description Source Keywords
3LLI 2.05 Å EC: 1.8.3.2 SULFHYDRYL OXIDASE FRAGMENT OF HUMAN QSOX1 HOMO SAPIENS SULFHYDRYL OXIDASE FLAVIN ADENINE DINUCLEOTIDE DISULFIDE FLAVOPROTEIN GLYCOPROTEIN GOLGI APPARATUS OXIDOREDUCTASESECRETED
Ref.: QSOX CONTAINS A PSEUDO-DIMER OF FUNCTIONAL AND DEGE SULFHYDRYL OXIDASE DOMAINS. FEBS LETT. V. 584 1521 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:550;
Valid;
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
3LLI 2.05 Å EC: 1.8.3.2 SULFHYDRYL OXIDASE FRAGMENT OF HUMAN QSOX1 HOMO SAPIENS SULFHYDRYL OXIDASE FLAVIN ADENINE DINUCLEOTIDE DISULFIDE FLAVOPROTEIN GLYCOPROTEIN GOLGI APPARATUS OXIDOREDUCTASESECRETED
Ref.: QSOX CONTAINS A PSEUDO-DIMER OF FUNCTIONAL AND DEGE SULFHYDRYL OXIDASE DOMAINS. FEBS LETT. V. 584 1521 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3LLK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3LLI - 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 7 families.
1 3LLK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3LLI - 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 7 families.
1 3LLK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3LLI - 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 : 3LLI; Ligand: FAD; Similar sites found: 74
This union binding pocket(no: 1) in the query (biounit: 3lli.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I67 G G G RPC 0.003161 0.44815 None
2 2CB8 MYA 0.02598 0.4133 None
3 3KP6 SAL 0.04266 0.40889 None
4 4WG0 CHD 0.03183 0.40652 None
5 1QY8 RDI 0.01089 0.4098 0.766284
6 1NF8 BOG 0.009543 0.43554 1.44928
7 4WKI 3PW 0.01623 0.40874 1.70213
8 3SQP 3J8 0.01557 0.43024 1.91571
9 1UUO BRF 0.01022 0.41135 1.91571
10 1UUO ORO 0.01089 0.40872 1.91571
11 3NFD COA 0.02637 0.40582 1.96078
12 3WYJ H78 0.02151 0.40124 1.97628
13 5ICK FEZ 0.007248 0.41101 2.18341
14 5AWM ANP 0.01839 0.40987 2.29885
15 4F4S EFO 0.04026 0.40013 2.63158
16 1TV5 N8E 0.004427 0.45079 2.68199
17 4OKD GLC GLC GLC 0.007646 0.44201 2.68199
18 2WPW ACO 0.01739 0.40027 3.06513
19 3TDC 0EU 0.00004815 0.56219 3.44828
20 2I0G I0G 0.004525 0.42183 3.44828
21 5AHS COA 0.01484 0.40698 3.44828
22 4DK7 0KS 0.01149 0.40205 3.64372
23 5LX9 OLB 0.00372 0.43567 3.83142
24 4RW3 TDA 0.03041 0.41779 3.83142
25 5DXE EST 0.01973 0.40104 3.83142
26 4MG8 27J 0.01078 0.41363 3.92157
27 4TUZ 36J 0.02174 0.40251 3.92157
28 2BJ4 OHT 0.0008926 0.40173 3.96825
29 3UUA 0CZ 0.01019 0.41479 3.98406
30 4ZOM 4Q3 0.01603 0.41098 4
31 5DKK FMN 0.003396 0.42215 4.13793
32 3IX9 MTX 0.01677 0.40101 4.21053
33 1TMX HGX 0.001631 0.43239 4.21456
34 4E2J MOF 0.008597 0.40142 4.4
35 3AHQ FAD 0.0000445 0.45844 4.5977
36 1M2Z BOG 0.007125 0.45364 4.66926
37 2E3N 6CM 0.003478 0.41012 4.70588
38 2E2R 2OH 0.001496 0.42736 4.91803
39 3M31 FAD 0.000427 0.42758 4.98084
40 2XN5 FUN 0.02442 0.40367 4.98084
41 1SR7 MOF 0.003636 0.40806 5.01931
42 5EE7 5MV 0.0089 0.43432 5.36398
43 5TWO 7MV 0.003168 0.42348 5.36398
44 3AJ6 NGA 0.03034 0.4044 5.36398
45 1RDT 570 0.005702 0.40021 5.3719
46 1FBY REA 0.004287 0.40816 5.43933
47 2VWA PTY 0.02268 0.42203 5.94059
48 5FQK 6NT 0.00496 0.45193 5.94796
49 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.001152 0.50242 6.13027
50 1K7L 544 0.0015 0.41405 6.13027
51 3FEI CTM 0.004649 0.40671 6.13027
52 5UC9 MYR 0.005726 0.43993 6.19469
53 5OCA 9QZ 0.009095 0.42978 6.34921
54 2NPA MMB 0.004015 0.41562 6.51341
55 5L2J 6UL 0.01259 0.41145 6.89655
56 5L2J 70E 0.01344 0.41145 6.89655
57 3PMA SCR 0.02184 0.42651 6.94981
58 4WGF HX2 0.0436 0.40348 7.31707
59 3W54 RNB 0.00891 0.41035 7.66284
60 4ORM ORO 0.01979 0.40283 8.04598
61 4ORM FMN 0.01979 0.40283 8.04598
62 4ORM 2V6 0.01979 0.40283 8.04598
63 4UA3 COA 0.002025 0.43198 8.24742
64 5DX3 EST 0.01581 0.40931 8.42912
65 5LWY OLB 0.005261 0.42849 9.34579
66 4QWT ACD 0.0015 0.41386 9.57854
67 3DFR MTX 0.02224 0.40203 10.4938
68 4YSX E23 0.01924 0.41717 11.1702
69 1GEG GLC 0.03709 0.40122 11.7188
70 3UST FAD 0.0001532 0.42194 13.41
71 1OQC FAD 0.00000001421 0.59241 16.8
72 5DJU FMN 0.009645 0.4023 21.3115
73 1JR8 FAD 0.000000003437 0.6074 23.0769
74 2HJ3 FAD 0.00000002236 0.64059 28.8
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