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 7 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 7 families.
1 3QCP - 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 : 3QCP; Ligand: FAD; Similar sites found: 106
This union binding pocket(no: 1) in the query (biounit: 3qcp.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.03337 0.427 None
2 2BJ4 OHT 0.0008971 0.40676 0.793651
3 4OKD GLC GLC GLC 0.007704 0.44238 1.48936
4 2QA8 GEN 0.01532 0.40493 1.55039
5 4MGA 27L 0.02893 0.41443 1.56863
6 4TUZ 36J 0.01953 0.40344 1.56863
7 4TV1 36M 0.006931 0.4391 1.59363
8 3UUA 0CZ 0.01404 0.40674 1.59363
9 2BP1 FLC 0.04306 0.40056 1.66667
10 1E4I NFG 0.00118 0.48003 1.78971
11 2NPA MMB 0.00269 0.42153 1.85185
12 5JP0 BGC 0.03813 0.40009 1.91489
13 3W54 RNB 0.004774 0.42123 2.12766
14 5EY0 GTP 0.02664 0.40042 2.18978
15 3TDC 0EU 0.0002486 0.42339 2.34043
16 3AHQ FAD 0.00007632 0.45723 2.36559
17 1TMX HGX 0.002135 0.42581 2.38908
18 2VDY HCY 0.02911 0.40808 2.41287
19 4X8D AVI 0.01444 0.41699 2.46085
20 4X8D 3GC 0.01904 0.40398 2.46085
21 5FQK 6NT 0.00923 0.43578 2.60223
22 1QY8 RDI 0.01096 0.40824 2.60223
23 4OAR 2S0 0.003182 0.42186 2.71318
24 5CX8 TG6 0.01217 0.43366 2.76596
25 3MA0 XYP 0.03548 0.40175 2.8754
26 5TWO 7MV 0.001753 0.43312 2.94118
27 3G9E RO7 0.005642 0.40555 2.95203
28 3B6C SDN 0.001529 0.47343 2.99145
29 2Z6D FMN 0.01042 0.40254 3.07692
30 3M31 FAD 0.0007762 0.43712 3.09278
31 2Q4X HMH 0.00803 0.43361 3.16742
32 5AHS SIN 0.03821 0.40501 3.2419
33 4JZX 476 0.01307 0.40468 3.31492
34 1YYE 196 0.0099 0.41396 3.35821
35 5DKK FMN 0.001954 0.43108 3.44828
36 1K7L 544 0.001331 0.42099 3.47222
37 2I0G I0G 0.002402 0.43636 3.50195
38 3SP6 IL2 0.0004365 0.46375 3.50877
39 3KDU NKS 0.004263 0.41513 3.61011
40 2HHP FLC 0.0006786 0.49322 3.61702
41 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.001099 0.50161 3.7415
42 3FEI CTM 0.001905 0.42113 3.74532
43 3PMA SCR 0.01259 0.43955 3.861
44 1NF8 BOG 0.00681 0.44847 3.86473
45 2QCX PF1 0.01831 0.41854 4.18251
46 1GXO ADA ADA ADA 0.02692 0.4146 4.21687
47 5LX9 OLB 0.002619 0.44138 4.22535
48 1M2Z BOG 0.01015 0.43964 4.28016
49 3B9Z CO2 0.04719 0.41431 4.38144
50 3P9T TCL 0.02189 0.40471 4.56621
51 1GVE CIT 0.02468 0.4151 4.58716
52 3NV6 CAM 0.01019 0.40335 4.64602
53 4IBF 1D5 0.00985 0.41407 4.65116
54 3WFD AXO 0.01709 0.42168 4.79452
55 2VWA PTY 0.01343 0.43555 4.9505
56 3KO0 TFP 0.01489 0.4237 4.9505
57 1PU7 39A 0.03653 0.4051 5.04587
58 4B1Y LAB 0.008923 0.42862 5.31915
59 4B1X LAB 0.01024 0.42557 5.31915
60 3LGG CFE 0.01064 0.41247 5.31915
61 4URN NOV 0.01711 0.41849 5.33333
62 1TV5 N8E 0.01141 0.42774 5.64334
63 4ZOM 4Q3 0.02094 0.40805 5.77778
64 3IX9 MTX 0.01121 0.41521 5.78947
65 3EYK EYK 0.00948 0.43433 5.81395
66 2GJ3 FAD 0.008567 0.40312 5.83333
67 5UC9 MYR 0.01072 0.42454 6.19469
68 3FAL REA 0.01859 0.40092 6.19835
69 4ORM ORO 0.02329 0.40192 6.23441
70 4ORM FMN 0.02329 0.40192 6.23441
71 4ORM 2V6 0.02329 0.40192 6.23441
72 1FM9 570 0.004994 0.40394 6.30252
73 1XZ3 ICF 0.04356 0.40543 6.32184
74 1DKF BMS 0.005209 0.40617 6.43777
75 4UA3 COA 0.00217 0.42909 6.70103
76 5OCA 9QZ 0.01267 0.4375 6.72269
77 5V4R MGT 0.02967 0.41656 6.79012
78 3AQT RCO 0.021 0.4186 6.93878
79 4MRP GSH 0.03075 0.42314 7.02128
80 2E2R 2OH 0.001055 0.43661 7.37705
81 4V3I ASP LEU THR ARG PRO 0.002686 0.4672 7.393
82 1LNX URI 0.03927 0.40251 7.40741
83 4YV5 SVR 0.0331 0.41403 8.19672
84 5UGW GSH 0.001664 0.46117 9.71429
85 5L2J 6UL 0.021 0.40393 10.2041
86 5L2J 70E 0.02234 0.40393 10.2041
87 4I67 G G G RPC 0.00637 0.43148 10.3448
88 5LWY OLB 0.003416 0.4359 11.215
89 3UST FAD 0.00002981 0.44702 11.236
90 5DJU FMN 0.007831 0.40482 11.4754
91 2CB8 MYA 0.009173 0.43564 11.4943
92 2RKN LP3 0.01497 0.40541 11.6883
93 4WGF HX2 0.009099 0.43287 11.7073
94 3KP6 SAL 0.03371 0.41546 12.5828
95 4OAS 2SW 0.005253 0.42704 13.5417
96 4YSX E23 0.01245 0.42575 14.8936
97 3LEV ATP 0.01779 0.41531 15.1899
98 1RDT 570 0.002093 0.41628 17.3913
99 5ICK FEZ 0.003705 0.42252 18.7773
100 4LWU 20U 0.006016 0.42424 20
101 3IS2 FAD 0.004503 0.40301 20.1299
102 1JR8 FAD 0.000000004805 0.61312 21.3675
103 2HJ3 FAD 0.00000004571 0.62476 22.4
104 1OQC FAD 0.00000002062 0.59637 22.4
105 2Q4G CIT 0.01327 0.42431 27.907
106 5MWE TCE 0.01635 0.41954 38.5714
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