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Receptor
PDB id Resolution Class Description Source Keywords
3QCP 2.3 Å EC: 1.8.3.2 QSOX FROM TRYPANOSOMA BRUCEI TRYPANOSOMA BRUCEI ERV FOLD THIOREDOXIN FOLD SULFHYDRYL OXIDASE OXIDOREDUCTA
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:1;
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
3QCP 2.3 Å EC: 1.8.3.2 QSOX FROM TRYPANOSOMA BRUCEI TRYPANOSOMA BRUCEI ERV FOLD THIOREDOXIN FOLD SULFHYDRYL OXIDASE OXIDOREDUCTA
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 3QCP - 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 6 families.
1 3QCP - 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 6 families.
1 3QCP - 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 : 3QCP; Ligand: FAD; Similar sites found with APoc: 215
This union binding pocket(no: 1) in the query (biounit: 3qcp.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 3KPE TM3 None
3 1UO5 PIH None
4 2BJ4 OHT 0.793651
5 5OM2 DXT 0.813008
6 4OKD GLC GLC GLC 1.48936
7 4IA6 EIC 1.48936
8 2QA8 GEN 1.55039
9 5HYR EST 1.55039
10 4MGA 27L 1.56863
11 4MGB XDH 1.56863
12 4TUZ 36J 1.56863
13 4TV1 36M 1.59363
14 3UUA 0CZ 1.59363
15 5AZC PGT 1.66667
16 2BP1 FLC 1.66667
17 5IUY BOG 1.766
18 1E4I NFG 1.78971
19 2GJ5 VD3 1.85185
20 2NPA MMB 1.85185
21 3NB0 G6P 1.91489
22 5JP0 BGC 1.91489
23 3W54 RNB 2.12766
24 5KD8 TNR 2.12766
25 6CGN DA 2.12766
26 5EY0 GTP 2.18978
27 3ROE THM 2.26415
28 2ATJ BHO 2.27273
29 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 2.31788
30 1GNI OLA 2.34043
31 3TDC 0EU 2.34043
32 3AHQ FAD 2.36559
33 5AAV GW5 2.38095
34 6CB2 OLC 2.38908
35 1TMX HGX 2.38908
36 2VDY HCY 2.41287
37 2QE4 JJ3 2.41935
38 4X8D AVI 2.46085
39 4X8D 3GC 2.46085
40 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.51046
41 6D28 NEC 2.5641
42 5FQK 6NT 2.60223
43 5B0I BOG 2.62391
44 6BMS POV 2.6393
45 4DDY DN6 2.6616
46 4DE3 DN8 2.6616
47 4OAR 2S0 2.71318
48 2E3N 6CM 2.7451
49 5CX8 TG6 2.76596
50 3HP9 CF1 2.76596
51 4YDQ ANP 2.76596
52 4YDQ HFG 2.76596
53 6BR8 6OU 2.77778
54 6BR8 PGV 2.77778
55 4G86 BNT 2.8169
56 3MA0 XYP 2.8754
57 4OUJ LBT 2.9316
58 5TWO 7MV 2.94118
59 3G9E RO7 2.95203
60 5XJ7 87O 2.98507
61 3B6C SDN 2.99145
62 4NE2 SH2 2.99401
63 3X01 AMP 3.05344
64 2Z6D FMN 3.07692
65 3M31 FAD 3.09278
66 4MNS 2AX 3.14465
67 2Q4X HMH 3.16742
68 1KYA XYD 3.19149
69 5AHS SIN 3.2419
70 4JZX 476 3.31492
71 1TIQ COA 3.33333
72 1YYE 196 3.35821
73 5E70 RCD 3.40426
74 2RH1 CLR 3.40426
75 3ET1 ET1 3.43643
76 5DKK FMN 3.44828
77 1K7L 544 3.47222
78 2I0G I0G 3.50195
79 3SP6 IL2 3.50877
80 3KDU NKS 3.61011
81 2HHP FLC 3.61702
82 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.7415
83 3FEI CTM 3.74532
84 1YC4 43P 3.78788
85 3PMA SCR 3.861
86 1NF8 BOG 3.86473
87 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.91304
88 1NHZ 486 3.92857
89 4F4S EFO 3.94737
90 4JWK CTN 4.14508
91 2QCX PF1 4.18251
92 5V3Y 5V8 4.1958
93 1GXO ADA ADA ADA 4.21687
94 5LX9 OLB 4.22535
95 4LSJ LSJ 4.26357
96 1M2Z BOG 4.28016
97 1DTL BEP 4.34783
98 2BCG GER 4.36893
99 3B9Z CO2 4.38144
100 6DIO CIT 4.4289
101 6GSG RCO 4.43864
102 3GZ9 D32 4.46097
103 1EYQ NAR 4.5045
104 5UC4 83S 4.54545
105 3P9T TCL 4.56621
106 1GVE CIT 4.58716
107 3NV6 CAM 4.64602
108 4IBF 1D5 4.65116
109 2CIX CEJ 4.68227
110 2BHW NEX 4.74138
111 3WFD AXO 4.79452
112 4IN9 SER TRP PHE PRO 4.81928
113 5CXI 5TW 4.92611
114 2VWA PTY 4.9505
115 3KO0 TFP 4.9505
116 6BTN E8M 4.9505
117 5ZKC 3C0 4.98812
118 1PU7 39A 5.04587
119 1R6N 434 5.21327
120 1ID0 ANP 5.26316
121 4B1X LAB 5.31915
122 3LGG CFE 5.31915
123 4URN NOV 5.33333
124 5ZZA LAB 5.36193
125 4URX FK1 5.40541
126 5NTP 98E 5.46218
127 1TV5 N8E 5.64334
128 5M36 9SZ 5.67686
129 5IXK 6EW 5.70175
130 3IX9 MTX 5.78947
131 3EYK EYK 5.81395
132 2GJ3 FAD 5.83333
133 6BR9 PGV 5.84958
134 6BR9 6OU 5.84958
135 5YEE LAB 5.88235
136 5ZZB LAB 5.88235
137 4LY9 1YY 5.95745
138 5UC9 MYR 6.19469
139 3FAL REA 6.19835
140 4ORM 2V6 6.23441
141 4ORM ORO 6.23441
142 4ORM FMN 6.23441
143 1FM9 570 6.30252
144 1XZ3 ICF 6.32184
145 5C1M OLC 6.4
146 1DKF BMS 6.43777
147 2O5L MNR 6.53595
148 1MID LAP 6.59341
149 4UA3 COA 6.70103
150 5OCA 9QZ 6.72269
151 5V4R MGT 6.79012
152 4CQB MLI 6.85579
153 1OYJ GSH 6.92641
154 3AQT RCO 6.93878
155 4MRP GSH 7.02128
156 3SCM LGN 7.07071
157 2E2R 2OH 7.37705
158 4V3I ASP LEU THR ARG PRO 7.393
159 1LNX URI 7.40741
160 5OLK DTP 7.44186
161 1XVB 3BR 7.64706
162 1HBK MYR 7.86517
163 2WOR 2AN 8
164 4OGQ 7PH 8.10811
165 4OGQ SQD 8.10811
166 1T0S BML 8.13953
167 1R89 CTP 8.23799
168 5X3R 7Y3 8.78049
169 4KVL PLM 9.57447
170 5UGW GSH 9.71429
171 5OSW AE4 9.78723
172 5C9J DAO 10.101
173 5WL1 D3D 10.101
174 5WL1 CUY 10.101
175 6BVM EBV 10.1796
176 6BVJ EAS 10.1796
177 6BVL EBY 10.1796
178 6BVI EC4 10.1796
179 4I67 G G G RPC 10.3448
180 5LWY OLB 11.215
181 3UST FAD 11.236
182 5DJU FMN 11.4754
183 2CB8 MYA 11.4943
184 4NTO 1PW 11.5942
185 2RKN LP3 11.6883
186 4WGF HX2 11.7073
187 3KP6 SAL 12.5828
188 5KAU RHQ 12.7273
189 1S8G DAO 13.2231
190 4OAS 2SW 13.5417
191 4RJD TFP 13.6364
192 4YSX E23 14.8936
193 3LEV ATP 15.1899
194 4NSQ COA 15.2632
195 1RV1 IMZ 15.2941
196 2Y69 CHD 16.2162
197 4V1F BQ1 16.2791
198 5W97 CHD 16.4384
199 5ZCO CHD 16.4384
200 5Z84 CHD 16.4384
201 1RDT 570 17.3913
202 4O4Z N2O 17.5325
203 1M48 FRG 18.0451
204 2PRG BRL 18.1818
205 5ICK FEZ 18.7773
206 4LWU 20U 20
207 3IS2 FAD 20.1299
208 3D72 FAD 20.8054
209 1JR8 FAD 21.3675
210 5NNT DPV 21.6216
211 1OQC FAD 22.4
212 2HJ3 FAD 22.4
213 2Q4G CIT 27.907
214 1NU4 MLA 32.9897
215 5MWE TCE 38.5714
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