Receptor
PDB id Resolution Class Description Source Keywords
3AHQ 2.35 Å EC: 1.8.4.- HYPERACTIVE HUMAN ERO1 HOMO SAPIENS DISULFIDE BOND PDI REDOX HYPERACTIVE HUMAN ERO1 OXIDORED
Ref.: CRYSTAL STRUCTURES OF HUMAN ERO1-ALPHA REVEAL THE M OF REGULATED AND TARGETED OXIDATION OF PDI EMBO J. V. 29 3330 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:1;
Valid;
none;
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785.55 C27 H33 N9 O15 P2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AHQ 2.35 Å EC: 1.8.4.- HYPERACTIVE HUMAN ERO1 HOMO SAPIENS DISULFIDE BOND PDI REDOX HYPERACTIVE HUMAN ERO1 OXIDORED
Ref.: CRYSTAL STRUCTURES OF HUMAN ERO1-ALPHA REVEAL THE M OF REGULATED AND TARGETED OXIDATION OF PDI EMBO J. V. 29 3330 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AHQ - 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 2 families.
1 3AHQ - 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 2 families.
1 3AHQ - 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 : 3AHQ; Ligand: FAD; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 3ahq.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.004129 0.43968 None
2 1E4I NFG 0.0008524 0.49502 1.566
3 4QEK GLC 0.0125 0.41032 1.66113
4 1TV5 N8E 0.02946 0.40174 1.80587
5 1NF8 BOG 0.001734 0.47943 1.93237
6 4O4Z N2O 0.01738 0.42767 1.94805
7 4PPF FLC 0.02495 0.41884 2
8 4UP4 GAL NAG 0.03158 0.40617 2.24439
9 3HP9 CF1 0.00174 0.46801 2.36559
10 3QCP FAD 0.00007632 0.45723 2.36559
11 3MBG FAD 0.0001312 0.47302 2.8777
12 2VDY HCY 0.01537 0.418 2.94906
13 2JHP GUN 0.001716 0.46299 3.01075
14 1OQC FAD 0.000142 0.46774 3.2
15 3O55 FAD 0.0001479 0.44526 3.2
16 5E7V M7E 0.008244 0.402 3.33333
17 2W8Q SIN 0.02811 0.40515 3.44086
18 5DKK FMN 0.0009951 0.4214 3.44828
19 1N9L FMN 0.007554 0.40406 3.66972
20 2Q8H TF4 0.01825 0.41829 3.6855
21 3P7N FMN 0.004226 0.41162 3.87597
22 3KO0 TFP 0.02376 0.41269 3.9604
23 1XVB 3BR 0.009349 0.41854 4.11765
24 2OG2 MLI 0.02549 0.42797 4.17827
25 4OKD GLC GLC GLC 0.002799 0.46222 4.30108
26 2F2G HMH 0.0076 0.43627 4.52489
27 2Q4X HMH 0.01254 0.41993 4.52489
28 1T0S BML 0.02311 0.40887 4.54545
29 3LLI FAD 0.0000445 0.45844 4.5977
30 3U5S FAD 0.001037 0.42632 4.7619
31 4ZOM 4Q3 0.02798 0.40927 4.88889
32 3B9Q MLI 0.0451 0.40835 4.96689
33 3W54 RNB 0.01272 0.40423 5.16717
34 5LX9 OLB 0.007966 0.41377 5.28169
35 5DJU FMN 0.001819 0.42731 5.37634
36 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004869 0.46318 5.44218
37 3UST FAD 0.00004319 0.45684 5.61798
38 3P0K FAD 0.00002084 0.49996 5.6391
39 2GJ3 FAD 0.00272 0.42348 5.83333
40 2HHP FLC 0.000314 0.46726 6.02151
41 4V3I ASP LEU THR ARG PRO 0.02698 0.41042 6.22568
42 4MRP GSH 0.007999 0.43708 6.35179
43 4IJ6 SEP 0.01251 0.42412 6.63507
44 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01077 0.43291 6.69456
45 3T58 FAD 0.00004318 0.44685 6.74374
46 2V5E SCR 0.02784 0.418 6.93069
47 5OCA 9QZ 0.0006528 0.50843 7.14286
48 3FAL REA 0.02129 0.40092 7.5188
49 1JR8 FAD 0.00004737 0.48531 7.69231
50 4MGA 27L 0.02282 0.41863 7.84314
51 2BJ4 OHT 0.005402 0.40705 7.93651
52 1LOJ URI 0.01373 0.41762 8.04598
53 1LOJ U 0.01814 0.40945 8.04598
54 4FHT DHB 0.00954 0.4296 8.28025
55 1P0Z FLC 0.02498 0.40697 8.39695
56 3VRV YSD 0.01791 0.40457 8.48709
57 1L0I PSR 0.03936 0.4022 8.97436
58 4F4S EFO 0.02472 0.40572 9.21053
59 2HJ3 FAD 0.00006921 0.4832 10.4
60 4WGF HX2 0.0392 0.40547 10.7317
61 2CB8 MYA 0.01663 0.41824 11.4943
62 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.007191 0.41503 14
63 1NX0 ALA LYS ALA ILE ALA 0.03263 0.40444 14.4509
64 4OAS 2SW 0.007489 0.41502 14.5833
65 3GWN FAD 0.00005233 0.49326 16.6667
66 2RKN LP3 0.01114 0.40693 24.6753
67 1M2Z BOG 0.003915 0.47066 42.8571
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