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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: 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 : 3AHQ; Ligand: FAD; Similar sites found with APoc: 150
This union binding pocket(no: 1) in the query (biounit: 3ahq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 5ET3 60C None
3 4WG0 CHD None
4 2CIX CEJ 1.33779
5 1E4I NFG 1.566
6 4F06 PHB 1.61725
7 3O01 DXC 1.62338
8 4QEK GLC 1.66113
9 3LN0 52B 1.72043
10 1TV5 N8E 1.80587
11 6DIO CIT 1.8648
12 5X80 SAL 1.875
13 1NF8 BOG 1.93237
14 4O4Z N2O 1.94805
15 4PPF FLC 2
16 4UP4 GAL NAG 2.24439
17 3HP9 CF1 2.36559
18 3QCP FAD 2.36559
19 4WBD CIT 2.36559
20 5OSW AE4 2.36559
21 4LHD GLY 2.36559
22 5X20 AOT 2.5641
23 2UW1 GVM 2.66272
24 3MBG FAD 2.8777
25 2VDY HCY 2.94906
26 5T63 ALA ALA ALA ALA 2.99728
27 2JHP GUN 3.01075
28 4Y9J UCC 3.01075
29 3RUU 37G 3.05677
30 6CB2 OLC 3.07167
31 4G86 BNT 3.16901
32 1OQC FAD 3.2
33 3O55 FAD 3.2
34 1JS8 MAN MAN BMA 3.29949
35 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 3.31126
36 5E7V M7E 3.33333
37 2W8Q SIN 3.44086
38 5DKK FMN 3.44828
39 6BR9 PGV 3.62117
40 6BR9 6OU 3.62117
41 3P9T TCL 3.65297
42 1N9L FMN 3.66972
43 5IUY BOG 3.75276
44 1M48 FRG 3.7594
45 3GWL FAD 3.77358
46 5GVR LMR 3.84615
47 3NB0 G6P 3.87097
48 5CX8 TG6 3.87097
49 3P7N FMN 3.87597
50 3KO0 TFP 3.9604
51 3EWK FAD 3.96476
52 1XVB 3BR 4.11765
53 2G36 TRP 4.11765
54 2OG2 MLI 4.17827
55 5V3Y 5V8 4.1958
56 4OKD GLC GLC GLC 4.30108
57 1ONI BEZ 4.34783
58 5X3R 7Y3 4.39024
59 4RYV ZEA 4.51613
60 5IM3 DTP 4.51613
61 2F2G HMH 4.52489
62 2Q4X HMH 4.52489
63 1T0S BML 4.54545
64 5UC4 83S 4.54545
65 3LLI FAD 4.5977
66 5NTP 98E 4.62185
67 3CEV ARG 4.68227
68 3U5S FAD 4.7619
69 3X01 AMP 4.83461
70 3B9Q MLI 4.96689
71 3RWP ABQ 5.14469
72 3W54 RNB 5.16717
73 5LX9 OLB 5.28169
74 5DJU FMN 5.37634
75 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.44218
76 2RH1 CLR 5.5914
77 3UST FAD 5.61798
78 3P0K FAD 5.6391
79 5N8V KZZ 5.7971
80 4V1F BQ1 5.81395
81 2BCG GER 5.82524
82 2GJ3 FAD 5.83333
83 4V03 ADP 5.83658
84 2HHP FLC 6.02151
85 4DE3 DN8 6.08365
86 4V3I ASP LEU THR ARG PRO 6.22568
87 4MRP GSH 6.35179
88 6C0B PAM 6.41026
89 5HP8 PYR 6.45161
90 4IJ6 SEP 6.63507
91 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.69456
92 3T58 FAD 6.74374
93 2V5E SCR 6.93069
94 5OCA 9QZ 7.14286
95 4V2O CLQ 7.31707
96 5AZC PGT 7.33333
97 5CXI 5TW 7.38916
98 3FAL REA 7.5188
99 5TVI MYR 7.6087
100 5LXT GDP 7.64045
101 1JR8 FAD 7.69231
102 4MGA 27L 7.84314
103 2BJ4 OHT 7.93651
104 5AAV GW5 7.93651
105 4URX FK1 7.95699
106 4TV1 36M 7.96813
107 1LOJ URI 8.04598
108 1LOJ U 8.04598
109 5FH7 5XL 8.06452
110 4FHT DHB 8.28025
111 1P0Z FLC 8.39695
112 5Y02 HBX 8.41121
113 3RMK BML 8.43373
114 3VRV YSD 8.48709
115 1L0I PSR 8.97436
116 4F4S EFO 9.21053
117 1GNI OLA 9.24731
118 2BHW NEX 9.91379
119 2HJ3 FAD 10.4
120 4WGF HX2 10.7317
121 3KFC 61X 11.4625
122 2CB8 MYA 11.4943
123 5LWY OLB 12.1495
124 2P9T 3PG 12.9808
125 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 14
126 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 14
127 1NX0 ALA LYS ALA ILE ALA 14.4509
128 4OAS 2SW 14.5833
129 3GWN FAD 16.6667
130 3GF2 SAL 17.1233
131 6BVM EBV 17.3653
132 6BVK EAV 17.3653
133 6BVJ EAS 17.3653
134 1HBK MYR 17.9775
135 3IS2 FAD 18.8312
136 4OGQ 7PH 19.375
137 4OGQ UMQ 19.375
138 4OGQ 1O2 19.375
139 3D72 FAD 19.4631
140 2WOR 2AN 22
141 1DTL BEP 24.2236
142 2Y69 CHD 24.4186
143 2RKN LP3 24.6753
144 5ZCO CHD 24.7059
145 5Z84 CHD 24.7059
146 3KP6 SAL 26.4901
147 3RV5 DXC 28.0899
148 3DCT 064 33.3333
149 1M2Z BOG 42.8571
150 1K7L 544 42.8571
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