Receptor
PDB id Resolution Class Description Source Keywords
3OZ2 1.6 Å EC: 1.3.1.- CRYSTAL STRUCTURE OF A GERANYLGERANYL BACTERIOCHLOROPHYLL RE LIKE (TA0516) FROM THERMOPLASMA ACIDOPHILUM AT 1.60 A RESOL THERMOPLASMA ACIDOPHILUM STRUCTURAL GENOMICS JOINT CENTER FOR STRUCTURAL GENOMICS JPROTEIN STRUCTURE INITIATIVE PSI-BIOLOGY FLAVOPROTEIN OXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE SPECIFICITY OF GERANYLGERAN REDUCTASES REVEALED BY THE STRUCTURE OF DIGERANYLGERANYLGLYCEROPHOSPHOLIPID REDUCTASE, AN E ENZYME IN THE BIOSYNTHESIS OF ARCHAEAL MEMBRANE LIP J.MOL.BIOL. V. 404 403 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:503;
A:504;
A:505;
A:506;
A:507;
A:508;
A:509;
A:510;
A:511;
A:512;
A:513;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FAD A:501;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GOL A:514;
A:515;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
OZ2 A:502;
Valid;
none;
submit data
704.912 C37 H69 O10 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OZ2 1.6 Å EC: 1.3.1.- CRYSTAL STRUCTURE OF A GERANYLGERANYL BACTERIOCHLOROPHYLL RE LIKE (TA0516) FROM THERMOPLASMA ACIDOPHILUM AT 1.60 A RESOL THERMOPLASMA ACIDOPHILUM STRUCTURAL GENOMICS JOINT CENTER FOR STRUCTURAL GENOMICS JPROTEIN STRUCTURE INITIATIVE PSI-BIOLOGY FLAVOPROTEIN OXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE SPECIFICITY OF GERANYLGERAN REDUCTASES REVEALED BY THE STRUCTURE OF DIGERANYLGERANYLGLYCEROPHOSPHOLIPID REDUCTASE, AN E ENZYME IN THE BIOSYNTHESIS OF ARCHAEAL MEMBRANE LIP J.MOL.BIOL. V. 404 403 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3OZ2 - 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 5 families.
1 3OZ2 - 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 4 families.
1 3OZ2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 136
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 SAP 0.484615 0.811765
23 AGS 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 ATP 0.48062 0.851852
27 HEJ 0.48062 0.851852
28 AP5 0.480315 0.875
29 B4P 0.480315 0.875
30 ADP 0.480315 0.851852
31 ANP 0.477273 0.831325
32 5FA 0.476923 0.851852
33 AQP 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 AT4 0.465116 0.821429
40 AN2 0.465116 0.841463
41 HQG 0.463235 0.841463
42 AD9 0.462121 0.831325
43 3OD 0.460993 0.876543
44 RBF 0.460938 0.790123
45 FB0 0.460606 0.835165
46 139 0.460526 0.858824
47 AP0 0.46 0.835294
48 A22 0.459854 0.864198
49 ACP 0.458015 0.853659
50 8QN 0.456522 0.864198
51 PRX 0.454545 0.831325
52 A1R 0.453237 0.86747
53 A3R 0.453237 0.86747
54 G3A 0.452055 0.902439
55 T5A 0.45098 0.872093
56 G5P 0.44898 0.902439
57 ATF 0.448529 0.821429
58 50T 0.44697 0.819277
59 OZV 0.446043 0.851852
60 6YZ 0.445255 0.853659
61 ACQ 0.444444 0.853659
62 CNV FAD 0.443182 0.917647
63 PAJ 0.442857 0.847059
64 ADQ 0.442857 0.853659
65 8LE 0.441176 0.855422
66 5AL 0.441176 0.864198
67 CA0 0.439394 0.853659
68 ADX 0.439394 0.775281
69 8LQ 0.438849 0.865854
70 A4P 0.437909 0.831461
71 25L 0.4375 0.864198
72 P33 FDA 0.436464 0.817204
73 KG4 0.43609 0.853659
74 5SV 0.435714 0.793103
75 8LH 0.434783 0.843373
76 OMR 0.434211 0.818182
77 TXE 0.434211 0.890244
78 45A 0.434109 0.829268
79 ABM 0.434109 0.829268
80 AMP 0.433071 0.82716
81 A 0.433071 0.82716
82 4AD 0.432624 0.855422
83 ADJ 0.432258 0.818182
84 B5Y 0.431507 0.878049
85 B5M 0.431507 0.878049
86 BIS 0.430556 0.802326
87 SRA 0.429688 0.788235
88 AFH 0.42953 0.825581
89 NXX 0.427632 0.865854
90 UP5 0.427632 0.878049
91 TXD 0.427632 0.890244
92 6V0 0.427632 0.857143
93 DND 0.427632 0.865854
94 DQV 0.426667 0.8875
95 SRP 0.42446 0.843373
96 PR8 0.423611 0.837209
97 TAT 0.423358 0.821429
98 T99 0.423358 0.821429
99 AMO 0.422535 0.865854
100 FYA 0.42069 0.864198
101 TXA 0.42069 0.865854
102 PTJ 0.42069 0.835294
103 CNA 0.420382 0.865854
104 00A 0.41958 0.823529
105 AHX 0.41958 0.835294
106 MAP 0.41844 0.811765
107 NAI 0.418301 0.845238
108 AU1 0.41791 0.831325
109 AP2 0.416667 0.843373
110 A12 0.416667 0.843373
111 9ZA 0.415493 0.845238
112 9ZD 0.415493 0.845238
113 25A 0.415493 0.851852
114 COD 0.415094 0.842697
115 4TC 0.412903 0.879518
116 APC 0.411765 0.843373
117 ME8 0.410959 0.806818
118 NB8 0.410959 0.835294
119 1ZZ 0.410959 0.806818
120 ADP MG 0.410448 0.82716
121 NAX 0.409091 0.837209
122 4UW 0.409091 0.825581
123 F2R 0.408805 0.850575
124 RBY 0.408759 0.843373
125 ADV 0.408759 0.843373
126 P1H 0.405882 0.818182
127 OOB 0.405594 0.864198
128 A A 0.40411 0.829268
129 LAD 0.40411 0.825581
130 UPA 0.403846 0.86747
131 4UU 0.401316 0.833333
132 GA7 0.401316 0.865854
133 A3D 0.401235 0.876543
134 80F 0.401235 0.808989
135 XAH 0.4 0.806818
136 DLL 0.4 0.864198
Ligand no: 2; Ligand: OZ2; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 OZ2 1 1
2 P6L 0.985915 1
3 PGV 0.971831 1
4 DR9 0.971831 1
5 PGW 0.957747 1
6 D3D 0.957747 1
7 PGT 0.830986 0.977778
8 LHG 0.830986 0.977778
9 LOP 0.746835 0.830189
10 6OU 0.746835 0.830189
11 L9Q 0.746835 0.830189
12 P50 0.731707 0.826923
13 CD4 0.72973 0.933333
14 ZPE 0.728395 0.830189
15 44G 0.726027 0.977778
16 PGK 0.719512 0.916667
17 PCW 0.719512 0.706897
18 P3A 0.714286 0.956522
19 D21 0.710526 0.913043
20 DGG 0.694118 0.916667
21 B7N 0.662791 0.843137
22 GP7 0.659091 0.830189
23 CN3 0.658537 0.933333
24 PSC 0.644444 0.706897
25 CN6 0.634146 0.933333
26 PEF 0.632911 0.811321
27 PEV 0.632911 0.811321
28 PTY 0.632911 0.811321
29 8PE 0.632911 0.811321
30 PEH 0.632911 0.811321
31 P5S 0.62963 0.826923
32 PEE 0.625 0.796296
33 9PE 0.625 0.811321
34 PEK 0.617977 0.830189
35 PX4 0.609756 0.689655
36 PC7 0.609756 0.689655
37 6PL 0.609756 0.689655
38 HGX 0.609756 0.689655
39 PLD 0.609756 0.689655
40 HGP 0.609756 0.689655
41 LIO 0.609756 0.689655
42 PIE 0.6 0.788462
43 6PH 0.592105 0.891304
44 LPP 0.592105 0.891304
45 F57 0.592105 0.891304
46 7PH 0.592105 0.891304
47 3PH 0.592105 0.891304
48 PX8 0.584416 0.869565
49 PX2 0.584416 0.869565
50 7P9 0.584416 0.891304
51 S12 0.581395 0.826923
52 L9R 0.577778 0.666667
53 POV 0.577778 0.666667
54 EPH 0.57732 0.830189
55 OLC 0.573333 0.733333
56 OLB 0.573333 0.733333
57 MVC 0.573333 0.733333
58 AGA 0.571429 0.934783
59 PA8 0.571429 0.869565
60 XP5 0.566265 0.689655
61 PII 0.55814 0.823529
62 42H 0.556818 0.741379
63 CDL 0.554217 0.847826
64 3TF 0.547368 0.618182
65 T7X 0.546392 0.843137
66 PD7 0.545455 0.891304
67 NKP 0.54321 0.913043
68 PSF 0.542169 0.826923
69 78M 0.539474 0.733333
70 78N 0.539474 0.733333
71 PIZ 0.538462 0.788462
72 PCK 0.537634 0.655738
73 1O2 0.536842 0.618182
74 M7U 0.529412 0.891304
75 PIF 0.52809 0.807692
76 TGL 0.527778 0.644444
77 IP9 0.527473 0.788462
78 HXG 0.52381 0.689655
79 PIO 0.51087 0.807692
80 52N 0.51087 0.807692
81 3PE 0.505747 0.735849
82 DGA 0.5 0.688889
83 DDR 0.5 0.688889
84 44E 0.5 0.891304
85 L2C 0.5 0.688889
86 DLP 0.5 0.666667
87 1EM 0.5 0.688889
88 FAW 0.5 0.688889
89 1L2 0.495146 0.618182
90 PDK 0.490385 0.704918
91 PC1 0.477778 0.649123
92 PCF 0.477778 0.649123
93 MC3 0.477778 0.649123
94 GGD 0.472222 0.625
95 BQ9 0.47191 0.711111
96 LBR 0.457831 0.638298
97 LPC 0.454545 0.724138
98 LP3 0.454545 0.724138
99 LAP 0.454545 0.724138
100 GYM 0.453333 0.711111
101 1QW 0.453333 0.711111
102 PGM 0.447059 0.913043
103 NKO 0.432099 0.891304
104 NKN 0.432099 0.891304
105 SQD 0.424242 0.630769
106 2JT 0.418919 0.652174
107 G2A 0.418919 0.652174
108 CN5 0.417582 0.913043
109 DGD 0.413462 0.607143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OZ2; Ligand: OZ2; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3oz2.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4OPC PGT 41.8136
Pocket No.: 2; Query (leader) PDB : 3OZ2; Ligand: FAD; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3oz2.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 1V59 NAD 9.3199
2 3IHG FAD 20.403
3 3IHG FAD 20.403
4 5BRT FAD 23.9295
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