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Receptor
PDB id Resolution Class Description Source Keywords
3M31 1.85 Å EC: 1.8.4.- STRUCTURE OF THE C150A/C295A MUTANT OF S. CEREVISIAE ERO1P SACCHAROMYCES CEREVISIAE DISULFIDE MUTANT DISULFIDE BOND ELECTRON TRANSPORT ENDOPLRETICULUM FAD FLAVOPROTEIN GLYCOPROTEIN MEMBRANE OXIDOREDUCTASE REDOX-ACTIVE CENTER TRANSPORT
Ref.: STEPS IN REDUCTIVE ACTIVATION OF THE DISULFIDE-GENE ENZYME ERO1P PROTEIN SCI. V. 19 1863 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:700;
Invalid;
none;
submit data
112.411 Cd [Cd+2...
FAD A:634;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
NEN A:501;
Invalid;
none;
submit data
127.141 C6 H9 N O2 CCN1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3M31 1.85 Å EC: 1.8.4.- STRUCTURE OF THE C150A/C295A MUTANT OF S. CEREVISIAE ERO1P SACCHAROMYCES CEREVISIAE DISULFIDE MUTANT DISULFIDE BOND ELECTRON TRANSPORT ENDOPLRETICULUM FAD FLAVOPROTEIN GLYCOPROTEIN MEMBRANE OXIDOREDUCTASE REDOX-ACTIVE CENTER TRANSPORT
Ref.: STEPS IN REDUCTIVE ACTIVATION OF THE DISULFIDE-GENE ENZYME ERO1P PROTEIN SCI. V. 19 1863 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M31 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1RP4 - 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 2 families.
1 3M31 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1RP4 - 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 2 families.
1 3M31 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1RP4 - 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 : 3M31; Ligand: FAD; Similar sites found with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 3m31.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3O55 FAD None
2 4DN8 BMA None
3 3U5S FAD None
4 2ALG DAO None
5 1PWB GLC 1.12994
6 3MBG FAD 1.43885
7 5AZC PGT 1.66667
8 2OG2 MLI 1.67131
9 3B9Q MLI 1.98676
10 1RRC ADP 1.99336
11 2RH1 CLR 2.06186
12 2O66 FLC 2.22222
13 2BCG GER 2.31959
14 4V03 ADP 2.33463
15 5GVR LMR 2.5641
16 4PPF FLC 2.57143
17 4OKD GLC GLC GLC 2.57732
18 6BR8 6OU 2.77778
19 6BR8 PGV 2.77778
20 2PSJ CEI 2.82132
21 3WCZ CIT 2.92208
22 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
23 5LX9 OLB 2.9316
24 3QCP FAD 3.09278
25 3VX3 ADP 3.22581
26 3T58 FAD 3.35052
27 1NF8 BOG 3.38164
28 3HCH RSM 3.42466
29 4ORM ORO 3.60825
30 4ORM 2V6 3.60825
31 4ORM FMN 3.60825
32 3UST FAD 3.74532
33 1JS8 MAN MAN BMA 4.12371
34 5IJJ I6P 4.16667
35 1B0U ATP 4.19847
36 1GXU 2HP 4.3956
37 4TQK NAG 4.4335
38 5XJ7 87O 4.47761
39 4G86 BNT 4.57746
40 4QM7 GTP 4.67836
41 5DCH 1YO 4.6875
42 3GWL FAD 4.71698
43 3LLI FAD 4.98084
44 2GJ3 FAD 5
45 5UE4 5XQ 5.08475
46 1R6N 434 5.6872
47 3GP3 SEP 5.83658
48 3FDZ 3PG 5.83658
49 3FDZ DG2 5.83658
50 4TV1 36M 5.9761
51 2Q8G AZX 6.4433
52 6DIO CIT 6.95876
53 4MA7 P2Z 7.01754
54 3AJM 4IP 7.04225
55 4UP4 GAL NAG 7.73196
56 2WOR 2AN 8
57 5Y02 HBX 8.41121
58 5Y02 MXN 8.41121
59 5E9G GLV 9.27835
60 4IJ6 SEP 10.4265
61 4V1F BQ1 10.4651
62 3TTM PUT 10.6936
63 5OCA 9QZ 10.7407
64 1XX6 ADP 10.9948
65 5LWY OLB 11.215
66 1OQC FAD 12
67 1JR8 FAD 13.6752
68 4OGQ 7PH 14.375
69 2VWA PTY 15.8416
70 5HWV MBN 16.1538
71 2HJ3 FAD 17.6
72 1P0Z FLC 19.084
73 5W97 CHD 20.1835
74 5ZCO CHD 20.1835
75 5Z84 CHD 20.1835
76 3P0K FAD 20.3008
77 2Y69 CHD 22.5
78 3GWN FAD 23.6842
79 3LQV ADE 26.9565
80 3KPE TM3 38.4615
Pocket No.: 2; Query (leader) PDB : 3M31; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3m31.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1XQP 8HG 1.95312
2 3TL1 JRO 6.28931
3 5WP4 PC 6.4433
Pocket No.: 3; Query (leader) PDB : 3M31; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3m31.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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