Receptor
PDB id Resolution Class Description Source Keywords
3FJO 2.5 Å EC: 1.6.2.4 STRUCTURE OF CHIMERIC YH CPR SACCHAROMYCES CEREVISIAE, HOMO SAPIENSORGANISM_COMMON: BAKER-prime S YEAST, HUMAN FMN AND FAD DOMAINS OF CPR OXIDOREDUCTASE ENDOPLASMIC RETIFLAVOPROTEIN MEMBRANE NADP PHOSPHOPROTEIN TRANSMEMBRANECONGENITAL ADRENAL HYPERPLASIA DISEASE MUTATION
Ref.: STRUCTURE OF THE OPEN CONFORMATION OF A FUNCTIONAL NADPH CYTOCHROME P450 REDUCTASE EMBO REP. V. 10 742 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:750;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FMN A:751;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FJO 2.5 Å EC: 1.6.2.4 STRUCTURE OF CHIMERIC YH CPR SACCHAROMYCES CEREVISIAE, HOMO SAPIENSORGANISM_COMMON: BAKER-prime S YEAST, HUMAN FMN AND FAD DOMAINS OF CPR OXIDOREDUCTASE ENDOPLASMIC RETIFLAVOPROTEIN MEMBRANE NADP PHOSPHOPROTEIN TRANSMEMBRANECONGENITAL ADRENAL HYPERPLASIA DISEASE MUTATION
Ref.: STRUCTURE OF THE OPEN CONFORMATION OF A FUNCTIONAL NADPH CYTOCHROME P450 REDUCTASE EMBO REP. V. 10 742 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3FJO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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+]....
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: 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
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FJO; Ligand: FMN; Similar sites found: 101
This union binding pocket(no: 1) in the query (biounit: 3fjo.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AMV F6R 0.004194 0.41915 1.14943
2 2Q9U FMN 0.0001286 0.47704 1.44928
3 3RC3 ANP 0.01161 0.41482 1.56986
4 2WHX ADP 0.01955 0.41025 1.61812
5 2WZF BGC 0.01536 0.41404 1.71429
6 1U1J MET 0.0157 0.41293 1.88383
7 2F5X ASP 0.01326 0.41644 1.92308
8 4UP4 NAG 0.01427 0.40776 1.99501
9 4UP4 NDG 0.01427 0.40776 1.99501
10 3B5J 12D 0.008531 0.42626 2.05761
11 4IP7 FBP 0.001676 0.43715 2.20994
12 2PS1 ORO 0.01261 0.41302 2.21239
13 2OHH FMN 0.00003681 0.47725 2.22772
14 2O2C G6Q 0.000669 0.45516 2.28385
15 4PPF FLC 0.004558 0.44373 2.28571
16 3KU0 ADE 0.02315 0.40476 2.39044
17 2POC BG6 0.001813 0.44004 2.45232
18 3UNG ADP 0.0253 0.40281 2.66876
19 2ZE3 AKG 0.02575 0.40328 2.90909
20 1X9I G6Q 0.003128 0.43352 2.98013
21 1E5D FMN 0.00004168 0.49964 2.98507
22 1G6H ADP 0.005418 0.4434 3.11284
23 2AWN ADP 0.02038 0.40075 3.14961
24 2CBZ ATP 0.03275 0.40016 3.37553
25 2CXS F6P 0.003387 0.40677 3.41113
26 4B2D FBP 0.001991 0.43377 3.46715
27 3WCS MAN NAG 0.02234 0.40477 3.54331
28 3LN9 FLC 0.0001524 0.52426 3.59712
29 1NML CIT 0.02033 0.40689 3.68098
30 2W58 ADP 0.02497 0.4079 3.9604
31 1VMK GUN 0.02125 0.40829 3.97112
32 4KCT FDP 0.001172 0.4537 4.00802
33 1T5C ADP 0.01105 0.42282 4.01146
34 3T5M AMP 0.0232 0.40593 4.16667
35 1T0I FMN 0.005182 0.4002 4.18848
36 3HQP FDP 0.0009845 0.40494 4.40882
37 1T5B FMN 0.001984 0.42571 4.47761
38 2Z9C FMN 0.0005217 0.44647 4.5
39 1U0J ADP 0.01344 0.41165 4.86891
40 1JJ7 ADP 0.008388 0.43106 5.38462
41 2J5V PCA 0.04561 0.40461 5.44959
42 3S2Y FMN 0.006482 0.40346 5.52764
43 4IF4 BEF 0.01381 0.40484 5.76923
44 1TKU 5RP 0.01773 0.41256 5.88235
45 1KSK URA 0.03048 0.4017 5.98291
46 1G8S MET 0.006846 0.4349 6.08696
47 3DC4 ADP 0.01328 0.4164 6.39535
48 3KDM TES 0.006128 0.4393 6.42202
49 4UXU MLK 0.02142 0.40061 6.42202
50 2FJK 13P 0.01719 0.40222 6.55738
51 3LRE ADP 0.01722 0.41287 6.76056
52 4PTZ FMN 0.001577 0.43408 6.80628
53 3NHB ADP 0.02964 0.40107 6.86275
54 5F7J ADE 0.01989 0.40921 6.875
55 2BES RES 0.01287 0.40438 6.97674
56 3EF0 ALF 0.004628 0.44242 6.98925
57 4L8F MTX 0.02338 0.40346 7.05128
58 1OBV FMN 0.0000000001436 0.72386 7.10059
59 2OG7 AHB 0.005241 0.44029 7.28291
60 1GOJ ADP 0.02284 0.4051 7.32394
61 4WZ6 ATP 0.02423 0.40568 7.58621
62 3FGZ BEF 0.005824 0.41044 8.59375
63 4OWK NGA 0.00764 0.43032 8.69565
64 1RYO OXL 0.009588 0.40095 9.17431
65 5NUL FMN 0.0000105 0.53013 9.42029
66 2XG5 EC2 0.00348 0.45022 9.82659
67 2XG5 EC5 0.00348 0.45022 9.82659
68 3F6R FMN 0.0000003442 0.56577 10.1351
69 4LTN FMN 0.0009883 0.43473 10.1523
70 4LTN NAI 0.001049 0.42259 10.1523
71 4KFU ACP 0.01822 0.41222 10.3774
72 2D2F ADP 0.002643 0.46619 10.8
73 4C0X FMN 0.0005283 0.41016 11.8227
74 2DT9 THR 0.02202 0.4009 11.976
75 2OG2 MLI 0.02811 0.40804 12.2563
76 1BO4 COA 0.003549 0.43556 12.5
77 4DBH OXL 0.02911 0.40147 12.5
78 3GFS FMN 0.0004236 0.4746 12.6437
79 1RLJ FMN 0.0000000364 0.63869 12.9496
80 3N39 FMN 0.0000008053 0.5363 13.7255
81 1SC3 MLI 0.01824 0.40952 14.7727
82 1G7C 5GP 0.01788 0.40139 14.8936
83 1NME 159 0.01584 0.40932 22.8261
84 3VPB GLU 0.02152 0.409 25
85 2XOD FMN 0.00000002081 0.63248 25.2101
86 4BMO FMN 0.00000007281 0.55461 25.2101
87 2FCR FMN 0.0000000003373 0.66999 26.0116
88 2WC1 FMN 0.0000000001194 0.73752 27.4725
89 5E5U MLI 0.001278 0.44562 27.6382
90 4N82 FMN 0.000000002913 0.68709 30.3371
91 3KAP FMN 0.0000007117 0.55735 31.2925
92 5K9B FMN 0.0000000001606 0.73197 35
93 1BVY FMN 0.00000000003118 0.73285 36.1257
94 1AKV FMN 0.000000009399 0.60897 36.7347
95 1CZR FMN 0.0000000001774 0.70751 37.2781
96 4HEQ FMN 0.0000000005255 0.68895 37.6712
97 5LJI FMN 0.0000004642 0.55659 37.8378
98 1AG9 FMN 0.0000000003246 0.69717 39.4286
99 4H2D FMN 0.000000000009181 0.78563 41.8182
100 4OXX FMN 0.000000000001151 0.82457 43.8272
101 1TLL FMN 0.0000000001245 0.73731 46.7818
Pocket No.: 2; Query (leader) PDB : 3FJO; Ligand: FAD; Similar sites found: 65
This union binding pocket(no: 2) in the query (biounit: 3fjo.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QDV NDG 0.0244 0.40161 1.3986
2 4NRT 2NG 0.01532 0.41766 2.09125
3 3G2Y GF4 0.02782 0.40139 2.6616
4 3CM2 X23 0.02396 0.40176 3.07692
5 4G1V FAD 0.000001303 0.58714 3.50877
6 4ONT SIA GAL BGC 0.01906 0.40475 3.87597
7 4Q3F TLA 0.02172 0.40793 4.2735
8 1KZL CRM 0.003998 0.42909 4.32692
9 1KQR MNA 0.0009873 0.45612 4.46927
10 2P3I MNA 0.001707 0.44285 4.96894
11 3CRZ FAD 0.0000006208 0.54463 5.05837
12 3CRZ NAP 0.00000271 0.42751 5.05837
13 4B4D FAD 0.000000437 0.54995 5.34351
14 4DS0 A2G GAL NAG FUC 0.004442 0.43438 5.52147
15 1NE7 16G 0.01869 0.40519 5.88235
16 3I7V B4P 0.002452 0.43231 5.97015
17 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.01225 0.41451 6.2069
18 3OZV FAD 0.000005328 0.58338 6.45161
19 3OZV ECN 0.00001829 0.56239 6.45161
20 2EIX FAD 0.000004639 0.46129 6.58436
21 3A3B FMN 0.01103 0.41221 7.36842
22 3A3B RBF 0.0125 0.40953 7.36842
23 5O0X FAD 0.00001399 0.49163 7.90378
24 4RHS SIA SIA GAL 0.008656 0.41634 8.19672
25 4U9U FAD 0.00000002803 0.5928 8.8968
26 1A8P FAD 0.000001705 0.53752 8.91473
27 5E6O TRP GLU GLU LEU 0.01584 0.40445 9.32203
28 4YHB FAD 0.00002959 0.5213 9.89011
29 1EJE FMN 0.002741 0.41242 9.89583
30 2VNI FAD 0.000003368 0.42088 9.92647
31 2VNI A2P 0.000003368 0.42088 9.92647
32 1EP2 FAD 0.00004199 0.45843 10.9325
33 2XNJ FAD 0.00002838 0.44022 10.989
34 1RL4 BL5 0.009523 0.40141 11.1702
35 2AJH MET 0.02285 0.40141 11.2245
36 1N13 AG2 0.005933 0.43288 12.3894
37 2QQC AG2 0.008677 0.42405 12.5
38 4EOY ASN ASP TRP LEU LEU PRO SER TYR 0.01218 0.40584 13.2812
39 2PIA FMN 0.00005307 0.49909 13.7072
40 1KRH FAD 0.00000004117 0.60044 14.497
41 2VOH CIT 0.02765 0.41375 14.6497
42 4WQM FAD 0.0000003005 0.60658 15.0307
43 2CND FAD 0.0000006765 0.55231 15.9259
44 1QX4 FAD 0.00001162 0.41539 18.2482
45 3W2E NAD 0.000001497 0.60558 18.8192
46 3W2E FAD 0.000001497 0.60558 18.8192
47 3JQQ A2P 0.0000006302 0.45021 25
48 3JQQ FAD 0.0000008525 0.42248 25
49 2RC5 FAD 0.00000002448 0.60949 30.5732
50 5VW2 FDA 0.00000006602 0.43341 31.962
51 5VW2 NAP 0.00000006602 0.43341 31.962
52 5H5J FAD 0.000000003979 0.67757 32.3625
53 1EWY FAD 0.000000004441 0.69186 35.3135
54 1FND A2P 0.00000001059 0.69653 35.6688
55 1FND FAD 0.00000001059 0.49233 35.6688
56 1QFY FAD 0.000000009066 0.7038 35.7143
57 1QFY NAP 0.000000009066 0.7038 35.7143
58 1GAW FAD 0.0000000001673 0.70511 36.3057
59 3VO1 FAD 0.0000000007864 0.71506 36.9427
60 1SM4 FAD 0.0000000009057 0.71233 37.5
61 3MHP FAD 0.000000002028 0.66892 37.5
62 2QTZ FAD 0.0000000002877 0.72357 40.4453
63 2QTZ NAP 0.000000003113 0.49825 40.4453
64 1TLL FAD 0.0000000001081 0.7502 46.7818
65 1F20 FAD 0.000000000008417 0.74586 48.5057
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