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Receptor
PDB id Resolution Class Description Source Keywords
3DJL 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALKYLATION RESPONSE PROTEIN E. COLI AID ESCHERICHIA COLI ALPHA HELIX BETA-BARREL FAD FLAVOPROTEIN OXIDOREDUCTASE
Ref.: STRUCTURE AND DNA BINDING OF ALKYLATION RESPONSE PR AIDB. PROC.NATL.ACAD.SCI.USA V. 105 15299 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:601;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FAD A:602;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DJL 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALKYLATION RESPONSE PROTEIN E. COLI AID ESCHERICHIA COLI ALPHA HELIX BETA-BARREL FAD FLAVOPROTEIN OXIDOREDUCTASE
Ref.: STRUCTURE AND DNA BINDING OF ALKYLATION RESPONSE PR AIDB. PROC.NATL.ACAD.SCI.USA V. 105 15299 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3DJL - 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 1205 families.
1 3DJL - 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 1039 families.
1 3DJL - 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 : 3DJL; Ligand: FAD; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 3djl.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2YYJ FAD 1.4553
2 2YYJ 4HP 1.4553
3 3ITJ CIT 1.47929
4 2C0U FAD NBT 1.59453
5 6DIO CIT 1.8648
6 2HIM ASN 2.23464
7 6EK3 OUL 2.26244
8 4UZI IMD 2.46637
9 4KVL PLM 2.73752
10 3EW2 BTN 2.96296
11 5KZD RCJ 3.07167
12 1GPM AMP 3.42857
13 2QLU ADE 3.50318
14 2IVD ACJ 3.55649
15 5WZE PRO 3.76106
16 5YS9 FAD 4.25139
17 2WPB ZZI 4.60526
18 5Y9D FAD 4.62107
19 6BJO DUY 4.8
20 5A7Y SAH 4.80769
21 6FYQ PLP 4.95868
22 3D9F FAD 5.02283
23 3D9F N6C 5.02283
24 1BCJ NGA 5.19481
25 1VRP IOM 5.77428
26 3NOJ PYR 5.88235
27 3W6G FLC 6.01852
28 2DDH FAD 6.28466
29 2DDH HXD 6.28466
30 1APZ ASP 6.79012
31 1RYH GNP 6.89655
32 4IBF 1D5 6.97674
33 2HPL ASP ASP LEU TYR GLY 7
34 1ZEI CRS 7.54717
35 1F74 NAY 7.84983
36 3MKH FAD 9.13242
37 3IB1 IMN 9.27536
38 4X28 FDA 9.75
39 1YNS HPO 13.0268
40 2GAG FOA 13.1313
41 4KCF FMN 19.6035
42 6ES9 FAD 21.4418
43 3B96 FAD 21.9963
44 5AHS COA 26.4339
45 5AHS FAD 26.4339
46 3GQT UFO 27.0677
47 2R0N FAD 28.1726
48 2R0N TGC 28.1726
49 5ZW7 FAD 29.1045
50 1UDY FAD 30.0505
51 1UDY CS8 30.0505
52 1EGD FAD 30.0505
53 1RX0 FAD 30.5344
54 4L1F FAD 31.3316
55 3MPI GRA 32.7456
56 3MPI FAD 32.7456
57 1R2J FAD 32.7869
58 1JQI FAD 34.5361
59 1JQI CAA 34.5361
60 1UKW FAD 34.5646
61 3PFD FDA 35.369
62 4XVX P6G FDA 35.9897
63 4XVX P33 FDA 35.9897
64 1BUC FAD 36.2924
65 1BUC CAA 36.2924
Pocket No.: 2; Query (leader) PDB : 3DJL; 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: 2) in the query (biounit: 3djl.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3DJL; 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: 3djl.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3DJL; 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: 4) in the query (biounit: 3djl.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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