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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: 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
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FJO; Ligand: FMN; Similar sites found with APoc: 175
This union binding pocket(no: 1) in the query (biounit: 3fjo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5HV7 RBL 1.14679
2 4AMV F6R 1.14943
3 4X1B MLI 1.25589
4 1OS1 PYR 1.2963
5 2Q9U FMN 1.44928
6 1XVV CCQ 1.47059
7 5WS9 AMP 1.47368
8 1D2E GDP 1.51134
9 3RC3 ANP 1.56986
10 2WHX ADP 1.61812
11 2WZF BGC 1.71429
12 2GJP GLC 1.85567
13 1U1J MET 1.88383
14 2F5X ASP 1.92308
15 6FRN FMN 1.95122
16 4UP4 NDG 1.99501
17 4UP4 NAG 1.99501
18 3B5J 12D 2.05761
19 1KOJ PAN 2.1544
20 4IP7 FBP 2.20994
21 2PS1 ORO 2.21239
22 2OHH FMN 2.22772
23 2O2C G6Q 2.28385
24 4PPF FLC 2.28571
25 2VVG ADP 2.28571
26 3AYI HCI 2.35479
27 3AYI FAD 2.35479
28 3KU0 ADE 2.39044
29 2POC BG6 2.45232
30 4YMU ATP 2.5
31 4XZ3 ACP 2.6087
32 5NM7 GLY 2.63158
33 1TE2 PGA 2.65487
34 4DE2 DN3 2.6616
35 3UNG ADP 2.66876
36 2W5P CL8 2.68456
37 5JVB 2PO 2.85714
38 2ZE3 AKG 2.90909
39 3R6K FUC GAL GLA 2.95082
40 1X9I G6Q 2.98013
41 1E5D FMN 2.98507
42 1RRC ADP 2.99003
43 2JBH 5GP 3.11111
44 1G6H ADP 3.11284
45 2AWN ADP 3.14961
46 6C0B MLI 3.20513
47 2CBZ ATP 3.37553
48 2CXS F6P 3.41113
49 4B2D FBP 3.46715
50 3VOZ 04A 3.49206
51 1VB3 KPA 3.50467
52 5OVK NDP 3.51562
53 6BYF CIT 3.52941
54 3WCS MAN NAG 3.54331
55 3LN9 FLC 3.59712
56 1V6A TRE 3.61446
57 1NML CIT 3.68098
58 2W58 ADP 3.9604
59 1VMK GUN 3.97112
60 4KCT FDP 4.00802
61 1T5C ADP 4.01146
62 6FOG OXL 4.01786
63 3T5M AMP 4.16667
64 1T0I FMN 4.18848
65 6A20 ADP 4.34783
66 3HQP FDP 4.40882
67 1T5B FMN 4.47761
68 5YV5 ADP 4.47761
69 2Z9C DTC 4.5
70 2Z9C FMN 4.5
71 3N9R TD3 4.56026
72 4JLS 3ZE 4.60526
73 1QH9 LAC 4.74138
74 5O2J 2PO 4.7619
75 1U0J ADP 4.86891
76 2Y65 ADP 4.93151
77 1L7N ALF 5.21327
78 4U00 ADP 5.32787
79 1JJ7 ADP 5.38462
80 2J5V PCA 5.44959
81 3S2Y FMN 5.52764
82 6AMI TRP 5.55556
83 5O74 GDP 5.58376
84 5YT0 GDP 5.76923
85 4IF4 BEF 5.76923
86 5D63 FUC GLA GLA 5.80205
87 1BG2 ADP 5.84615
88 1TKU 5RP 5.88235
89 5G5G MCN 5.97484
90 1KSK URA 5.98291
91 5LQ8 GB 6.02837
92 1G8S MET 6.08696
93 4YQE FMN 6.09137
94 4YQE PLQ 6.09137
95 1XPJ TLA 6.34921
96 3DC4 ADP 6.39535
97 5F90 GLA GAL 6.41026
98 5F90 GLA GAL BGC 5VQ 6.41026
99 3KDM TES 6.42202
100 4UXU MLK 6.42202
101 1J0D 5PA 6.45161
102 3L6C MLI 6.48968
103 2FJK 13P 6.55738
104 2OYS FMN 6.61157
105 1CX9 NHP 6.71642
106 6EV2 BGC 6.75676
107 3LRE ADP 6.76056
108 4PTZ FMN 6.80628
109 3NHB ADP 6.86275
110 5F7J ADE 6.875
111 1YQT ADP 6.87732
112 3GDN MXN 6.90979
113 2BES RES 6.97674
114 3EF0 ALF 6.98925
115 5MJI 7O6 7.00389
116 4L8F MTX 7.05128
117 1OBV FMN 7.10059
118 2OG7 AHB 7.28291
119 1GOJ ADP 7.32394
120 4N65 FMN 7.54717
121 4WZ6 ATP 7.58621
122 2B3D FAD 7.84314
123 3F5A SIA GAL NAG 8.13008
124 3SVL FMN 8.29016
125 3FGZ BEF 8.59375
126 4OWK NGA 8.69565
127 1RYO OXL 9.17431
128 3C8F MT2 9.38776
129 5NUL FMN 9.42029
130 2PZE ATP 9.60699
131 2XG5 EC2 9.82659
132 2XG5 EC5 9.82659
133 2KIN ADP 10
134 3F6R FMN 10.1351
135 4LTN NAI 10.1523
136 4LTN FMN 10.1523
137 4KFU ACP 10.3774
138 2D2F ADP 10.8
139 4C0X AQN 11.8227
140 4C0X FMN 11.8227
141 2DT9 THR 11.976
142 2OG2 MLI 12.2563
143 1BO4 COA 12.5
144 4DBH OXL 12.5
145 3GFS FMN 12.6437
146 1RLJ FMN 12.9496
147 3N39 FMN 13.7255
148 3ACC 5GP 13.8122
149 3AB4 THR 14.0449
150 1XXA ARG 14.1026
151 1G7C 5GP 14.8936
152 5LMC FMN 15.6576
153 6FSG FMN 19.7279
154 6EBQ FMN 20
155 1NME 159 22.8261
156 3VPB GLU 25
157 4BMO FMN 25.2101
158 2FCR FMN 26.0116
159 2WC1 FMN 27.4725
160 5E5U MLI 27.6382
161 5E5U MLT 27.6382
162 5VEG FMN 28.6517
163 4N82 FMN 30.3371
164 3KAP FMN 31.2925
165 5K9B FMN 35
166 1BVY FMN 36.1257
167 6GAQ FMN 36.3636
168 1AKV FMN 36.7347
169 1CZR FMN 37.2781
170 4HEQ FMN 37.6712
171 5LJI FMN 37.8378
172 1AG9 FMN 39.4286
173 4H2D FMN 41.8182
174 4OXX FMN 43.8272
175 1TLL FMN 46.7818
Pocket No.: 2; Query (leader) PDB : 3FJO; Ligand: FAD; Similar sites found with APoc: 102
This union binding pocket(no: 2) in the query (biounit: 3fjo.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDV NDG 1.3986
2 4ZGS NAD 1.81347
3 4NRT 2NG 2.09125
4 1J49 NAD 2.1021
5 4U8P UDP 2.14425
6 3FXU TSU 2.29508
7 5NM7 GLY 2.63158
8 3G2Y GF4 2.6616
9 1G79 PLP 2.75229
10 1G79 FMN 2.75229
11 3CM2 X23 3.07692
12 5JCA FAD 3.16901
13 4YRY NAD 3.26087
14 4YRY FAD 3.26087
15 4QVB F42 3.40136
16 4G1V FAD 3.50877
17 5Z20 NAI 3.76812
18 4ONT SIA GAL BGC 3.87597
19 2CHT TSA 3.93701
20 5O0J 8BR 3.97351
21 1JOC ITP 4
22 1KZL CRM 4.32692
23 3FIU POP 4.41767
24 1KQR MNA 4.46927
25 4HMX FMN 4.65116
26 2P3I MNA 4.96894
27 3CRZ FAD 5.05837
28 3CRZ NAP 5.05837
29 4LO6 SIA GAL 5.08083
30 5YLY FAD 5.13699
31 2AQX ATP 5.19031
32 4B4D FAD 5.34351
33 4DS0 A2G GAL NAG FUC 5.52147
34 4G6I RS3 5.71429
35 6AYU MLI 5.76369
36 5D63 FUC GAL GLA 5.80205
37 1NE7 16G 5.88235
38 3I7V B4P 5.97015
39 1R1Q ACE ARG GLU PTR VAL ASN VAL 6
40 5VKM GAL SIA 6.17284
41 3IVV ASP GLU VAL THR SER THR THR SER SER SER 6.2069
42 3OZV FAD 6.45161
43 3OZV ECN 6.45161
44 2EIX FAD 6.58436
45 4TWP AXI 7.01107
46 5N6N SUC 7.08333
47 5WHT SIA GAL 7.24638
48 5WHT SIA GAL GLC 7.24638
49 3A3B FMN 7.36842
50 3A3B RBF 7.36842
51 5O0X FAD 7.90378
52 4RHS SIA SIA GAL 8.19672
53 4U9U FAD 8.8968
54 1XX6 ADP 8.90052
55 1A8P FAD 8.91473
56 5E6O TRP GLU GLU LEU 9.32203
57 4YHB FAD 9.89011
58 2VNI FAD 9.92647
59 2VNI A2P 9.92647
60 1EP2 FAD 10.9325
61 2XNJ NAP 10.989
62 2XNJ FAD 10.989
63 1RL4 BL5 11.1702
64 2AJH MET 11.2245
65 1N13 AG2 12.3894
66 2QQC AG2 12.5
67 2QQD AG2 12.5
68 4EOY ASN ASP TRP LEU LEU PRO SER TYR 13.2812
69 2PIA FMN 13.7072
70 1KRH FAD 14.497
71 2VOH CIT 14.6497
72 4WQM FAD 15.0307
73 2CND FAD 15.9259
74 5OGX FAD 16.0714
75 5OQW A4E 16.5354
76 6GEH FAD 16.7969
77 1PVC ILE SER GLU VAL 17.6471
78 1QX4 FAD 18.2482
79 4F07 FAD 18.4211
80 3W2E NAD 18.8192
81 3W2E FAD 18.8192
82 3JQQ FAD 25
83 3JQQ A2P 25
84 2RC5 FAD 30.5732
85 5VW2 NAP 31.962
86 5VW2 FDA 31.962
87 5H5J FAD 32.3625
88 2BSA NAP 34.9835
89 2BSA FAD 34.9835
90 1EWY FAD 35.3135
91 1FND A2P 35.6688
92 1FND FAD 35.6688
93 1QFY FAD 35.7143
94 1QFY NAP 35.7143
95 1GAW FAD 36.3057
96 3VO1 FAD 36.9427
97 1SM4 FAD 37.5
98 3MHP FAD 37.5
99 2QTZ NAP 40.4453
100 2QTZ FAD 40.4453
101 1TLL FAD 46.7818
102 1F20 FAD 48.5057
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