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Receptor
PDB id Resolution Class Description Source Keywords
1DDG 2.01 Å EC: 1.8.1.2 CRYSTAL STRUCTURE OF SIR-FP60 ESCHERICHIA COLI CYTOCHROME P450 REDUCTASE FNR FLAVOPROTEIN MODULAR PROTEIOXIDOREDUCTASE
Ref.: FOUR CRYSTAL STRUCTURES OF THE 60 KDA FLAVOPROTEIN OF THE SULFITE REDUCTASE INDICATE A DISORDERED FLAVODOXIN-LIKE MODULE. J.MOL.BIOL. V. 299 199 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:600;
B:601;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SO4 B:602;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DDG 2.01 Å EC: 1.8.1.2 CRYSTAL STRUCTURE OF SIR-FP60 ESCHERICHIA COLI CYTOCHROME P450 REDUCTASE FNR FLAVOPROTEIN MODULAR PROTEIOXIDOREDUCTASE
Ref.: FOUR CRYSTAL STRUCTURES OF THE 60 KDA FLAVOPROTEIN OF THE SULFITE REDUCTASE INDICATE A DISORDERED FLAVODOXIN-LIKE MODULE. J.MOL.BIOL. V. 299 199 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DDG - 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 1 families.
1 1DDG - 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 1 families.
1 1DDG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4DQK - 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 : 1DDG; Ligand: FAD; Similar sites found with APoc: 72
This union binding pocket(no: 1) in the query (biounit: 1ddg.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5BSH PRO 0.722022
2 6BMN PAP 2.37288
3 4YHB FAD 2.5641
4 3NOJ PYR 2.94118
5 5NC1 NAG 2.95359
6 6GEH FAD 3.51562
7 5D63 FUC GAL GLA 3.75427
8 5O0X FAD 3.78007
9 4U9U FAD 3.91459
10 5YLY FAD 4.10959
11 1EP2 FAD 4.21456
12 4WCX MET 4.27807
13 3QDV NDG 4.8951
14 3QDX CBS 4.8951
15 3QDY CBS 4.8951
16 3QDW NDG 4.8951
17 3QDU CBS CBS 4.8951
18 1KQR MNA 5.02793
19 2VNI FAD 5.14706
20 2VNI A2P 5.14706
21 1A8P FAD 5.42636
22 3CRZ NAP 5.44747
23 3CRZ FAD 5.44747
24 2P3I MNA 5.59006
25 5JCA FAD 5.6338
26 1KZL CRM 5.76923
27 4LO6 SIA GAL 5.78947
28 1T9M FMN 6.07477
29 2WET FAD 6.14973
30 3B9Q MLI 6.29139
31 1QX4 FAD 6.56934
32 4G6I RS3 6.66667
33 5OGX FAD 6.84524
34 3A3B FMN 7.36842
35 3A3B RBF 7.36842
36 4G1V FAD 7.48663
37 2VNO GAL GAL FUC 7.77778
38 1GPM CIT 8.02139
39 2CND FAD 8.14815
40 2EIX FAD 9.0535
41 4B4D FAD 10.687
42 3OZV FAD 14.6402
43 3OZV ECN 14.6402
44 1KRH FAD 14.7929
45 4WQM FAD 15.0307
46 4YRY NAD 17.7536
47 4YRY FAD 17.7536
48 3I7V B4P 17.9104
49 3W2E NAD 18.0812
50 3W2E FAD 18.0812
51 2QQC AG2 20.7547
52 1N13 AG2 21.1538
53 2PIA FMN 23.3645
54 2XNJ FAD 29.3233
55 2XNJ NAP 29.3233
56 2RC5 FAD 31.2102
57 3JQQ A2P 31.962
58 3JQQ FAD 31.962
59 1GAW FAD 33.758
60 1QFY NAP 34.7403
61 1QFY FAD 34.7403
62 3VO1 FAD 35.0318
63 2BSA NAP 35.6436
64 2BSA FAD 35.6436
65 1EWY FAD 36.3036
66 1FND A2P 37.2611
67 1FND FAD 37.2611
68 5VW2 FDA 38.2911
69 5VW2 NAP 38.2911
70 3MHP FAD 38.8514
71 5H5J FAD 39.1586
72 1SM4 FAD 39.8649
Pocket No.: 2; Query (leader) PDB : 1DDG; Ligand: FAD; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 1ddg.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1KJ8 GAR 1.87166
2 3V0H I3P 2.94985
3 1NE7 16G 3.80623
4 1NME 159 5.47945
5 1RSG FAD 5.61497
6 2AJH MET 6.12245
7 2VVL FAD 7.75401
8 2CHT TSA 7.87402
9 1UI0 URA 8.29268
10 2ZFZ ARG 10.1266
11 2IDO TMP 15.6627
12 1RL4 BL5 16.4894
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