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Receptor
PDB id Resolution Class Description Source Keywords
5GXU 2.3 Å EC: 1.6.2.4 CYSTAL STRUCTURE OF ARABIDOPSIS ATR2 ARABIDOPSIS THALIANA NADPH-CYTOCHROME P450 REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURE OF THE ARABIDOPSIS THALIANA NADPH-CYTOCHR REDUCTASE 2 (ATR2) PROVIDES INSIGHT INTO ITS FUNCTI FEBS J. V. 284 754 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:801;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
FAD A:802;
B:801;
Valid;
Valid;
none;
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
5GXU 2.3 Å EC: 1.6.2.4 CYSTAL STRUCTURE OF ARABIDOPSIS ATR2 ARABIDOPSIS THALIANA NADPH-CYTOCHROME P450 REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURE OF THE ARABIDOPSIS THALIANA NADPH-CYTOCHR REDUCTASE 2 (ATR2) PROVIDES INSIGHT INTO ITS FUNCTI FEBS J. V. 284 754 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5GXU - 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 3 families.
1 5GXU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3QFC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4YAF - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
3 3OJX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4Y9U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4Y9R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4YAL - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
7 4YAW - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
8 3OJW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5FA6 Ki = 16.1 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 4YAO - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
11 4YAU - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
12 4Y7C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 3QFR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 5EMN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 1JA1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3QE2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 3FJO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 3QFT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 3QFS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 5GXU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Ligand no: 2; 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 : 5GXU; Ligand: FAD; Similar sites found with APoc: 147
This union binding pocket(no: 1) in the query (biounit: 5gxu.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1FUR MLT 1.49893
2 2G50 PYR 1.50943
3 2OG2 MLI 1.67131
4 3LJU IP9 1.81347
5 3B9Q MLI 1.98676
6 3BP1 GUN 2.06897
7 1T9M FMN 2.1875
8 1EWK GLU 2.2449
9 2XOC ADP 2.29885
10 5XQL C2E 2.4055
11 1WW5 SGA BGC 2.5
12 6EWZ GTP 2.53165
13 5A7V BMA 2.57732
14 5A7V MAN 2.57732
15 2R09 4IP 2.65625
16 3X01 AMP 2.65625
17 3WV6 GAL BGC 2.7027
18 4B5W PYR 2.73438
19 1NE7 16G 2.76817
20 2PIA FMN 2.80374
21 2EIX FAD 2.88066
22 3CB0 FMN 2.89017
23 2ASF CIT 2.91971
24 5JCA FAD 3.16901
25 4WES HCA 3.27511
26 1F9V ADP 3.45821
27 4IP7 FLC 3.49908
28 1MFI FHC 3.50877
29 1QKQ MAN 3.52113
30 2AJH MET 3.57143
31 3KLL MAL 3.59375
32 3E4O SIN 3.60656
33 3W2E NAD 3.69004
34 3W2E FAD 3.69004
35 2XZ9 PYR 3.7037
36 1LSH PLD 3.76176
37 4M6T SAM 3.82514
38 1KZL CRM 3.84615
39 1FHX 4IP 3.87597
40 1FHW I5P 3.87597
41 6GEH FAD 3.90625
42 3FSY SCA 3.91566
43 4WCX MET 3.95833
44 5WS9 OXL 4
45 4YRY NAD 4.05983
46 4YRY FAD 4.05983
47 4G6I RS3 4.28571
48 4DS0 A2G GAL NAG FUC 4.29448
49 2Z8L NAG FUC SIA GAL 4.32692
50 5WHT SIA GAL GLC 4.34783
51 5WHT SIA GAL 4.34783
52 3I7V B4P 4.47761
53 2VWT PYR 4.49438
54 6EK3 OUL 4.52489
55 2Y91 98J 4.5283
56 2I5F 5IP 4.58716
57 2R5A MLZ 4.6875
58 4CS9 AMP 4.7619
59 2XNJ FAD 4.88722
60 2XNJ NAP 4.88722
61 5NM7 GLY 4.88722
62 3QDW NDG 4.8951
63 3QDY CBS 4.8951
64 2R0D 4IP 4.89914
65 2D6M LBT 5.03145
66 1A8P FAD 5.03876
67 3DXW ICC 5.0885
68 5D63 FUC GAL GLA 5.11945
69 2XIG CIT 5.33333
70 4B4D FAD 5.34351
71 1UNQ 4IP 5.6
72 4G1V FAD 5.76441
73 4WQM FAD 5.82822
74 3WUD GLC GAL 5.88235
75 1EP2 FAD 6.13027
76 3BY9 SIN 6.15385
77 4ONT SIA GAL BGC 6.20155
78 5OGX FAD 6.25
79 2J5V PCA 6.26703
80 5OQW A4E 6.29921
81 3A3B FMN 6.31579
82 3A3B RBF 6.31579
83 1OYY AGS 6.50096
84 5DG2 GAL GLC 6.66667
85 2VNI FAD 6.98529
86 2VNI A2P 6.98529
87 3AJ4 SEP 7.14286
88 1FLM FMN 7.37705
89 3CRZ FAD 7.393
90 3CRZ NAP 7.393
91 2V5K OXM 7.66551
92 3HQP OXL 7.81563
93 2AWN ADP 8.13648
94 2VOH CIT 8.28025
95 5KK4 44E 8.33333
96 2YMZ LAT 8.46154
97 4CQK PIO 8.51064
98 2CHT TSA 8.66142
99 4YHB FAD 8.79121
100 1KRH FAD 8.87574
101 1R1Q ACE ARG GLU PTR VAL ASN VAL 9
102 3ZXE PGZ 9.02256
103 4F07 FAD 9.47368
104 1FAO 4IP 9.52381
105 1SQL GUN 9.58904
106 4LO6 SIA GAL 10.5263
107 2CND FAD 11.1111
108 6CZI 38E 11.6071
109 1KQR MNA 12.2905
110 5VKM GAL SIA 12.3457
111 2QQC AG2 13.2075
112 1N13 AG2 13.4615
113 1QX4 FAD 13.5036
114 4U9U FAD 13.5231
115 5E6O TRP GLU GLU LEU 13.5593
116 2P3I MNA 13.6646
117 5NLD LBT 13.6691
118 4RHS SIA SIA GAL 13.9344
119 5N1X 8HH 14.4068
120 3OZV FAD 16.3772
121 3OZV ECN 16.3772
122 5O0X FAD 16.8385
123 3FIU POP 18.0723
124 5YLY FAD 18.1507
125 4KAX 4IP 18.3432
126 3IVV ASP GLU VAL THR SER THR THR SER SER SER 19.3103
127 2RC5 FAD 25.4777
128 3JQQ A2P 26.2658
129 3JQQ FAD 26.2658
130 1FND FAD 30.5732
131 1FND A2P 30.5732
132 3VO1 FAD 30.8917
133 5VW2 FDA 31.962
134 5VW2 NAP 31.962
135 5H5J FAD 32.3625
136 1GAW FAD 32.8025
137 1QFY FAD 34.0909
138 1QFY NAP 34.0909
139 1SM4 FAD 35.473
140 3MHP FAD 35.473
141 2BSA FAD 38.9439
142 2BSA NAP 38.9439
143 1EWY FAD 39.2739
144 2QTZ FAD 41.1874
145 2QTZ NAP 41.1874
146 1TLL FAD 47.8125
147 1F20 FAD 48.5057
Pocket No.: 2; Query (leader) PDB : 5GXU; Ligand: FMN; Similar sites found with APoc: 135
This union binding pocket(no: 2) in the query (biounit: 5gxu.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4X1B MLI 1.09375
2 4B2D FBP 1.45985
3 4KCT FDP 1.60321
4 2PO3 T4K 1.65094
5 5LMC FMN 1.67015
6 2INV FRU FRU 1.70732
7 2J0B UDP 1.78571
8 4ZCC FAD 1.78571
9 5ZBC FAD 1.875
10 4OUJ LBT 1.9544
11 3WMX THR 1.95531
12 1KOJ PAN 1.97487
13 1E5D FMN 1.99005
14 4LOC OXM 2.21519
15 3N9R TD3 2.28013
16 5W75 GDP 2.29592
17 2Z48 A2G 2.31481
18 1G6H ADP 2.33463
19 2OYS FMN 2.47934
20 3ITJ CIT 2.5
21 1H82 GZZ 2.54237
22 1H82 FAD 2.54237
23 2O2C G6Q 2.61011
24 2ZAT NAP 2.69231
25 2CXS F6P 2.693
26 1RYO OXL 2.75229
27 1GVF PGH 2.7972
28 4UP4 GAL NAG 3.2419
29 4UP4 NDG 3.2419
30 4PPF FLC 3.4375
31 2OHH FMN 3.46535
32 4IP7 FBP 3.49908
33 4YQE PLQ 3.5533
34 4YQE FMN 3.5533
35 2JBM SRT 3.67893
36 3FPF MTA 3.69128
37 3FPF TNA 3.69128
38 2Q9U FMN 3.86473
39 2YG3 FAD 3.90625
40 3N39 FMN 3.92157
41 5X9D 80F 3.94737
42 5TP0 BRN 4.01786
43 1V6A TRE 4.21687
44 2WZF BGC 4.21875
45 4GLW NMN 4.2623
46 2F6U CIT 4.2735
47 4OWK NGA 4.34783
48 4R81 FMN 4.36893
49 4TQK NAG 4.4335
50 2VMG MBG 4.4586
51 1A0J BEN 4.4843
52 4CS9 AMP 4.7619
53 1LJ8 NAD 4.86815
54 1LLU NAD 4.97076
55 2Z9C FMN 5
56 2Z9C DTC 5
57 3UOY FAD 5
58 3UOY NAP 5
59 1RLJ FMN 5.03597
60 4LTN FMN 5.07614
61 4LTN NAI 5.07614
62 5D63 FUC GLA GLA 5.11945
63 3KVY URA 5.17799
64 4BLW AMP 5.19031
65 4BLW SAH 5.19031
66 4R5M NAP 5.31915
67 2B3D FAD 5.39216
68 2P4Y C03 5.41516
69 1T5B FMN 5.47264
70 2FJK 13P 5.57377
71 5HP8 PYR 5.64516
72 3GDN MXN 5.75816
73 6BYF CIT 5.88235
74 4C0X AQN 5.91133
75 4C0X FMN 5.91133
76 5MB4 NAG 5.9375
77 2IMG MLT 5.96026
78 6FRN FMN 6.25
79 1T0I FMN 6.28272
80 3EF0 ALF 6.45161
81 5DYO FLU 6.60377
82 5G3U FDA 6.61939
83 5G3U ITW 6.61939
84 4BMO FMN 6.72269
85 5XH2 NPO 6.87023
86 3S6X SIA GAL BGC 7.07692
87 1RJW ETF 7.07965
88 2WC1 FMN 7.14286
89 2D2F ADP 7.2
90 1Z0N BCD 7.29167
91 4LO2 GAL BGC 7.48299
92 2ZFZ ARG 7.59494
93 5F90 GLA GAL 7.69231
94 5F90 LMR 7.69231
95 3HQP FDP 7.81563
96 3LN9 FLC 7.91367
97 2O66 FLC 8.14815
98 4KFU ACP 8.49057
99 2JDU MFU 8.69565
100 4FBL SPD 8.8968
101 1TE2 PGA 9.29204
102 5MJI 7O6 9.33852
103 6EBQ FMN 9.375
104 3C8F MT2 9.38776
105 5NUL FMN 9.42029
106 4G9N NGA 9.79021
107 5K9B FMN 10
108 1CZR FMN 10.0592
109 1OBV FMN 10.0592
110 2W5P CL8 10.0671
111 3GFS FMN 10.3448
112 1NME 159 11.6438
113 4N65 FMN 11.7925
114 4N65 AQN 11.7925
115 4IF4 BEF 12.5
116 2NLQ GLY 13.8889
117 2GL0 ADN 14.3713
118 4GUS FAD 15.3226
119 5VEG FMN 16.8539
120 4PTZ FMN 17.801
121 6GAQ FMN 23.3766
122 4N82 FMN 24.1573
123 5LJI FMN 29.0541
124 3IWD M2T 30.8824
125 2FCR FMN 32.3699
126 4OXX FMN 32.716
127 1AG9 FMN 33.7143
128 3KAP FMN 34.6939
129 3F6R FMN 35.1351
130 6FSG FMN 36.0544
131 4HEQ FMN 36.9863
132 1BVY FMN 38.2199
133 1AKV FMN 40.8163
134 4H2D FMN 43.6364
135 1TLL FMN 47.8125
Pocket No.: 3; Query (leader) PDB : 5GXU; Ligand: FAD; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 5gxu.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5LB3 ADP 1.57303
2 4AQ0 DMJ 1.77215
3 5HV7 RBL 1.83486
4 6AYU MLI 2.01729
5 1KC7 PPR 2.52005
6 3WV6 GAL GLC 2.7027
7 4AGS GSH 4.24628
8 2OBM ADP 4.32277
9 4LSY FLC 4.3956
10 4Z7X 3CX 6.30252
11 4PX9 ADP 7.19178
12 3VWX GSH 9.00901
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