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: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GXU; Ligand: FAD; Similar sites found: 93
This union binding pocket(no: 1) in the query (biounit: 5gxu.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OG2 MLI 0.02573 0.42631 1.67131
2 3B9Q MLI 0.02772 0.42027 1.98676
3 3BP1 GUN 0.02445 0.42396 2.06897
4 5XQL C2E 0.003341 0.44292 2.4055
5 1WW5 SGA BGC 0.04632 0.40003 2.5
6 5A7V BMA 0.03734 0.4002 2.57732
7 3X01 AMP 0.03408 0.40628 2.65625
8 3WV6 GAL BGC 0.0352 0.41837 2.7027
9 1NE7 16G 0.03764 0.40295 2.76817
10 2PIA FMN 0.00003396 0.5114 2.80374
11 2EIX FAD 0.00003714 0.47801 2.88066
12 4WES HCA 0.04394 0.40766 3.27511
13 2AJH MET 0.01692 0.42541 3.57143
14 3W2E NAD 0.00001615 0.51109 3.69004
15 3W2E FAD 0.00001615 0.51109 3.69004
16 4M6T SAM 0.009366 0.42237 3.82514
17 1KZL CRM 0.002528 0.45448 3.84615
18 1FHX 4IP 0.01594 0.42283 3.87597
19 4WCX MET 0.004339 0.4463 3.95833
20 4DS0 A2G GAL NAG FUC 0.00909 0.42913 4.29448
21 2Z8L NAG FUC SIA GAL 0.02916 0.41261 4.32692
22 3I7V B4P 0.009952 0.45269 4.47761
23 2Y91 98J 0.03498 0.40156 4.5283
24 2R5A MLZ 0.004285 0.45767 4.6875
25 4CS9 AMP 0.04748 0.40114 4.7619
26 2XNJ FAD 0.00009267 0.46647 4.88722
27 2R0D 4IP 0.03171 0.40294 4.89914
28 2D6M LBT 0.03626 0.41737 5.03145
29 1A8P FAD 0.000003512 0.55463 5.03876
30 2XIG CIT 0.0122 0.41237 5.33333
31 1UNQ 4IP 0.0005815 0.50289 5.6
32 4G1V FAD 0.002773 0.43522 5.76441
33 4WQM FAD 0.0000004541 0.52754 5.82822
34 3BY9 SIN 0.0402 0.40263 6.15385
35 4ONT SIA GAL BGC 0.02176 0.41574 6.20155
36 2J5V PCA 0.01656 0.41279 6.26703
37 3A3B FMN 0.003284 0.45376 6.31579
38 3A3B RBF 0.005227 0.44339 6.31579
39 1OYY AGS 0.02214 0.40712 6.50096
40 5DG2 GAL GLC 0.02941 0.41823 6.66667
41 2VNI FAD 0.00004637 0.42779 6.98529
42 2VNI A2P 0.00004637 0.42779 6.98529
43 3AJ4 SEP 0.0151 0.42583 7.14286
44 1FLM FMN 0.01203 0.40251 7.37705
45 3CRZ FAD 0.0000014 0.56584 7.393
46 3CRZ NAP 0.00002266 0.44135 7.393
47 3HQP OXL 0.02735 0.40111 7.81563
48 2AWN ADP 0.04537 0.40682 8.13648
49 2VOH CIT 0.03516 0.41038 8.28025
50 2YMZ LAT 0.02268 0.43293 8.46154
51 4CQK PIO 0.03386 0.4069 8.51064
52 4YHB FAD 0.0004239 0.42998 8.79121
53 1KRH FAD 0.00000004275 0.54058 8.87574
54 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.04311 0.40439 9
55 4F07 FAD 0.006928 0.41001 9.47368
56 1FAO 4IP 0.01126 0.43084 9.52381
57 2CND FAD 0.000002062 0.56477 11.1111
58 1KQR MNA 0.002909 0.44503 12.2905
59 2QQC AG2 0.03317 0.40589 13.2075
60 1N13 AG2 0.01988 0.41935 13.4615
61 1QX4 FAD 0.0001013 0.42782 13.5036
62 4U9U FAD 0.00000001117 0.65608 13.5231
63 5E6O TRP GLU GLU LEU 0.01178 0.42521 13.5593
64 2P3I MNA 0.005482 0.43395 13.6646
65 4RHS SIA SIA GAL 0.01445 0.42078 13.9344
66 5N1X 8HH 0.01742 0.42859 14.4068
67 3OZV FAD 0.000001923 0.44086 16.3772
68 3OZV ECN 0.000007303 0.4077 16.3772
69 5O0X FAD 0.00001044 0.57379 16.8385
70 3FIU POP 0.0453 0.40066 18.0723
71 4KAX 4IP 0.02284 0.41454 18.3432
72 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.01577 0.42308 19.3103
73 2RC5 FAD 0.0000000002384 0.7375 25.4777
74 3JQQ FAD 0.0000009375 0.55964 26.2658
75 3JQQ A2P 0.000003061 0.53096 26.2658
76 1FND A2P 0.00000001979 0.61769 30.5732
77 1FND FAD 0.00000001979 0.61769 30.5732
78 3VO1 FAD 0.000000000005538 0.84536 30.8917
79 5VW2 NAP 0.0000001349 0.47875 31.962
80 5VW2 FDA 0.0000001349 0.47875 31.962
81 5H5J FAD 0.000000000318 0.60024 32.3625
82 1GAW FAD 0.00000000004003 0.81768 32.8025
83 1QFY NAP 0.00000003072 0.61406 34.0909
84 1QFY FAD 0.00000003072 0.61406 34.0909
85 1SM4 FAD 0.00000000008977 0.78885 35.473
86 3MHP FAD 0.00000000006633 0.62083 35.473
87 2BSA FAD 0.0000001986 0.43939 38.9439
88 2BSA NAP 0.0000002135 0.43483 38.9439
89 1EWY FAD 0.0000000001899 0.78539 39.2739
90 2QTZ FAD 0.000000000653 0.738 41.1874
91 2QTZ NAP 0.0000001921 0.51007 41.1874
92 1TLL FAD 0.00000000009056 0.75595 47.8125
93 1F20 FAD 0.00000000001201 0.79444 48.5057
Pocket No.: 2; Query (leader) PDB : 5GXU; Ligand: FMN; Similar sites found: 67
This union binding pocket(no: 2) in the query (biounit: 5gxu.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X1B MLI 0.02074 0.41554 1.09375
2 2INV FRU FRU 0.02455 0.40306 1.70732
3 2J0B UDP 0.008217 0.41308 1.78571
4 4OUJ LBT 0.02289 0.4 1.9544
5 3WMX THR 0.02686 0.40787 1.95531
6 1KOJ PAN 0.004306 0.41115 1.97487
7 1E5D FMN 0.0002102 0.43632 1.99005
8 4LOC OXM 0.01422 0.41856 2.21519
9 3N9R TD3 0.006611 0.42516 2.28013
10 2Z48 A2G 0.01976 0.40135 2.31481
11 1G6H ADP 0.02884 0.40566 2.33463
12 2OYS FMN 0.002894 0.40487 2.47934
13 2O2C G6Q 0.002571 0.42678 2.61011
14 1RYO OXL 0.0195 0.42001 2.75229
15 4UP4 NDG 0.01025 0.40419 3.2419
16 4PPF FLC 0.01976 0.41333 3.4375
17 2OHH FMN 0.0001228 0.45187 3.46535
18 4IP7 FBP 0.009908 0.40043 3.49908
19 2JBM SRT 0.006101 0.4162 3.67893
20 3N39 FMN 0.000004087 0.504 3.92157
21 5TP0 BRN 0.02155 0.40628 4.01786
22 2WZF BGC 0.007775 0.42765 4.21875
23 4GLW NMN 0.02477 0.40231 4.2623
24 2F6U CIT 0.01786 0.40803 4.2735
25 4OWK NGA 0.008414 0.41407 4.34783
26 2VMG MBG 0.01903 0.40728 4.4586
27 1RLJ FMN 0.00000001797 0.64885 5.03597
28 1T5B FMN 0.001214 0.43286 5.47264
29 2FJK 13P 0.007651 0.4175 5.57377
30 2IMG MLT 0.01947 0.40418 5.96026
31 1T0I FMN 0.001685 0.42674 6.28272
32 3EF0 ALF 0.00718 0.42589 6.45161
33 5DYO FLU 0.02206 0.4053 6.60377
34 3S6X SIA GAL BGC 0.008261 0.41588 7.07692
35 2WC1 FMN 0.00000000001863 0.7682 7.14286
36 2D2F ADP 0.02089 0.4183 7.2
37 1Z0N BCD 0.01879 0.41418 7.29167
38 4LO2 GAL BGC 0.01233 0.418 7.48299
39 5F90 GLA GAL 0.01783 0.4175 7.69231
40 5F90 LMR 0.02907 0.40267 7.69231
41 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.00962 0.4243 7.75194
42 3HQP FDP 0.004016 0.43102 7.81563
43 3LN9 FLC 0.0001081 0.53802 7.91367
44 1TE2 PGA 0.003262 0.44971 9.29204
45 3C8F MT2 0.02391 0.40433 9.38776
46 5NUL FMN 0.00007682 0.48961 9.42029
47 5K9B FMN 0.0000000000269 0.76135 10
48 1CZR FMN 0.00000000004098 0.75351 10.0592
49 1OBV FMN 0.00000000009235 0.71992 10.0592
50 2W5P CL8 0.01476 0.41519 10.0671
51 3GFS FMN 0.0002075 0.48697 10.3448
52 4IF4 BEF 0.004121 0.43938 12.5
53 2XOD FMN 0.00000001064 0.63554 12.605
54 2NLQ GLY 0.002774 0.43289 13.8889
55 4N82 FMN 0.0000002425 0.59929 24.1573
56 5LJI FMN 0.0000003519 0.60009 29.0541
57 3IWD M2T 0.01319 0.41476 30.8824
58 2FCR FMN 0.0000000008888 0.71659 32.3699
59 4OXX FMN 0.00000000001176 0.77678 32.716
60 1AG9 FMN 0.0000000001068 0.73565 33.7143
61 3KAP FMN 0.000001642 0.53488 34.6939
62 3F6R FMN 0.00000263 0.54089 35.1351
63 4HEQ FMN 0.000000005228 0.66314 36.9863
64 1BVY FMN 0.0000000001519 0.693 38.2199
65 1AKV FMN 0.0000000379 0.57969 40.8163
66 4H2D FMN 0.000000000004342 0.79534 43.6364
67 1TLL FMN 0.0000000000005078 0.75244 47.8125
Pocket No.: 3; Query (leader) PDB : 5GXU; Ligand: FAD; Similar sites found: 10
This union binding pocket(no: 3) in the query (biounit: 5gxu.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LB3 ADP 0.03373 0.40154 1.57303
2 4AQ0 DMJ 0.02996 0.40825 1.77215
3 3LJU IP9 0.01618 0.41076 1.81347
4 3WV6 GAL GLC 0.03525 0.41096 2.7027
5 1QKQ MAN 0.01031 0.40743 3.52113
6 2OBM ADP 0.04124 0.40239 4.32277
7 4LSY FLC 0.01041 0.41245 4.3956
8 4Z7X 3CX 0.04686 0.40106 6.30252
9 4PX9 ADP 0.03363 0.40161 7.19178
10 3VWX GSH 0.03434 0.40508 9.00901
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