Receptor
PDB id Resolution Class Description Source Keywords
1F20 1.9 Å EC: 1.14.13.39 CRYSTAL STRUCTURE OF RAT NEURONAL NITRIC-OXIDE SYNTHASE FAD/ DOMAIN AT 1.9A RESOLUTION. RATTUS NORVEGICUS NITRIC-XOIDE SYNTHASE REDUCTASE DOMAIN FAD NADP+ OXIDORE
Ref.: CRYSTAL STRUCTURE OF THE FAD/NADPH-BINDING DOMAIN O NEURONAL NITRIC-OXIDE SYNTHASE. COMPARISONS WITH NADPH-CYTOCHROME P450 OXIDOREDUCTASE. J.BIOL.CHEM. V. 276 37506 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:1501;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FMT A:2085;
A:2086;
A:2087;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL A:2080;
A:2081;
A:2082;
A:2083;
A:2084;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:1502;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F20 1.9 Å EC: 1.14.13.39 CRYSTAL STRUCTURE OF RAT NEURONAL NITRIC-OXIDE SYNTHASE FAD/ DOMAIN AT 1.9A RESOLUTION. RATTUS NORVEGICUS NITRIC-XOIDE SYNTHASE REDUCTASE DOMAIN FAD NADP+ OXIDORE
Ref.: CRYSTAL STRUCTURE OF THE FAD/NADPH-BINDING DOMAIN O NEURONAL NITRIC-OXIDE SYNTHASE. COMPARISONS WITH NADPH-CYTOCHROME P450 OXIDOREDUCTASE. J.BIOL.CHEM. V. 276 37506 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1F20 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1F20 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DDG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4DQL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4DQK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1F20 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1TLL - FMN C17 H21 N4 O9 P 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: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F20; Ligand: NAP; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 1f20.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WPB ZZI 0.006211 0.42522 1.64474
2 4BWL MN9 0.007026 0.42438 1.64474
3 4D7E FAD 0.02885 0.40228 1.8648
4 2D2F ADP 0.01798 0.40336 2.8
5 3HBN UDP 0.009333 0.40336 2.83688
6 4TXI FAD 0.02394 0.40309 3.67816
7 5LAU AR6 0.01229 0.40802 3.84615
8 3HVJ 705 0.03121 0.40255 4.0724
9 4YRY NAD 0.00003742 0.55823 4.82759
10 1UWK NAD 0.04557 0.40104 4.82759
11 2XOD FMN 0.006037 0.41589 8.40336
12 3HY2 ATP 0.004202 0.42853 9.70874
13 3LQV ADE 0.03426 0.40046 10.2564
14 2WMC MGP 0.01272 0.44675 10.6742
15 1QX4 FAD 0.001571 0.46328 13.1387
16 3W2E FAD 0.001823 0.467 16.6052
17 3W2E NAD 0.001823 0.467 16.6052
18 2VNI FAD 0.000000238 0.43512 20.2206
19 2VNI A2P 0.000000238 0.43512 20.2206
20 3CRZ NAP 0.0000002589 0.44638 21.4008
21 5VW2 FDA 0.0000002656 0.41723 28.481
22 5VW2 NAP 0.0000002656 0.41723 28.481
23 1FND A2P 0.00000163 0.60901 28.9809
24 1FND FAD 0.00000163 0.60901 28.9809
25 1QFY NAP 0.000003188 0.59809 29.8701
26 1QFY FAD 0.000003188 0.59809 29.8701
27 3JQQ A2P 0.00003521 0.54385 31.0127
28 2XNJ NAP 0.000007739 0.49774 32.3308
29 2QTZ NAP 0.00000000003967 0.8368 47.8161
30 5FA6 FMN 0.0000000005956 0.83172 48.5057
31 5FA6 NAP 0.0000000006266 0.83172 48.5057
32 5FA6 FAD 0.0000000005956 0.83172 48.5057
33 3QFS FAD 0.0000000001408 0.8166 48.5057
34 3QFS NAP 0.0000000001408 0.49416 48.5057
Pocket No.: 2; Query (leader) PDB : 1F20; Ligand: FAD; Similar sites found: 84
This union binding pocket(no: 2) in the query (biounit: 1f20.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WCX MET 0.0107 0.41206 1.37931
2 4HMT FMN 0.005726 0.41075 1.77778
3 4HMT NNV 0.006188 0.41075 1.77778
4 4NDN PPK 0.02651 0.40094 2.02532
5 2Q3M MLA 0.04059 0.40164 2.45399
6 2CND FAD 0.0000008356 0.56467 2.59259
7 2EIX FAD 0.00000446 0.47339 2.88066
8 2OG2 MLI 0.02509 0.42139 3.06407
9 2B9W FAD 0.03186 0.40391 3.06604
10 2PIA FMN 0.000001548 0.55335 3.11526
11 3UEC ALA ARG TPO LYS 0.02109 0.41249 3.42466
12 4G1V FAD 0.00000002096 0.65221 3.50877
13 3A3B FMN 0.001336 0.46159 3.68421
14 3A3B RBF 0.001366 0.46111 3.68421
15 4DS0 A2G GAL NAG FUC 0.0104 0.41214 4.29448
16 2VOH CIT 0.03379 0.41374 4.4586
17 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.01886 0.40942 4.65116
18 4YRY NAD 0.00001721 0.55097 4.82759
19 1KQR MNA 0.004523 0.41879 5.02793
20 4Q3F TLA 0.02016 0.40192 5.12821
21 1EJE FMN 0.001494 0.43103 5.20833
22 3I7V B4P 0.002178 0.4684 5.22388
23 2WGV CIT 0.0289 0.40263 5.24194
24 4YHB FAD 0.00002078 0.51685 5.49451
25 3JQA DX4 0.004332 0.44267 5.55556
26 3BMN AX3 0.01195 0.41402 5.55556
27 3JQ7 DX2 0.0229 0.40512 5.55556
28 1T9M FMN 0.008981 0.40067 5.60748
29 3B9Q MLI 0.01402 0.42088 5.62914
30 1KZL CRM 0.001022 0.40187 5.76923
31 2NZ5 226 0.006806 0.40232 6.77966
32 3ZOD HQE 0.006471 0.40989 7.32984
33 4RHS SIA SIA GAL 0.01405 0.40245 7.37705
34 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.01021 0.42226 7.58621
35 3QDY CBS 0.02846 0.40464 9.09091
36 3QDW NDG 0.03055 0.40214 9.09091
37 4B4D FAD 0.00000003802 0.60888 9.16031
38 1EP2 FAD 0.00005245 0.46575 9.96169
39 3FIU POP 0.02186 0.40932 10.4418
40 1QX4 FAD 0.000004601 0.56047 13.1387
41 1A8P FAD 0.00000004661 0.61767 14.7287
42 4WQM FAD 0.00000001809 0.64429 15.3374
43 3OZV FAD 0.0000001292 0.64564 15.6322
44 3OZV ECN 0.000002203 0.59388 15.6322
45 3W2E FAD 0.000001354 0.59408 16.6052
46 3W2E NAD 0.000001354 0.59408 16.6052
47 2QQC AG2 0.01349 0.418 16.9811
48 1N13 AG2 0.01152 0.4218 17.3077
49 4F07 FAD 0.003219 0.41303 17.3684
50 5O0X FAD 0.000005059 0.48911 17.5258
51 1KRH FAD 0.000000000623 0.69691 18.6391
52 2VNI FAD 0.00000032 0.45969 20.2206
53 2VNI A2P 0.00000032 0.45969 20.2206
54 3CRZ FAD 0.00000003195 0.61201 21.4008
55 3CRZ NAP 0.0000001772 0.47258 21.4008
56 5VW2 FDA 0.000000005776 0.47261 28.481
57 5VW2 NAP 0.000000005776 0.47261 28.481
58 1FND A2P 0.000000004999 0.69372 28.9809
59 1FND FAD 0.000000004999 0.69372 28.9809
60 3VO1 FAD 0.0000000001165 0.76011 29.2994
61 5H5J FAD 0.0000000005464 0.68716 29.7735
62 1QFY FAD 0.000000002375 0.71255 29.8701
63 1QFY NAP 0.000000002375 0.71255 29.8701
64 1GAW FAD 0.00000000004482 0.68919 30.8917
65 3JQQ A2P 0.00000005794 0.64588 31.0127
66 3JQQ FAD 0.00000009237 0.64588 31.0127
67 3MHP FAD 0.0000000004529 0.6907 31.0811
68 2RC5 FAD 0.000000007616 0.65094 31.5287
69 1SM4 FAD 0.00000000008733 0.76576 31.7568
70 2XNJ FAD 0.00001257 0.46681 32.3308
71 2XNJ NAP 0.000003367 0.41137 32.3308
72 4U9U FAD 0.000000004652 0.64443 32.3843
73 2BSA FAD 0.00000003337 0.4212 32.6733
74 2BSA NAP 0.00000003574 0.41697 32.6733
75 1EWY FAD 0.0000000006475 0.73768 35.9736
76 2QTZ NAP 0.0000000008185 0.7313 47.8161
77 2QTZ FAD 0.00000000002328 0.73046 47.8161
78 5FA6 FMN 0.0000000001054 0.82684 48.5057
79 5FA6 FAD 0.0000000001054 0.82684 48.5057
80 5FA6 NAP 0.0000000001117 0.82684 48.5057
81 5GXU FAD 0.00000000001201 0.79444 48.5057
82 3QFS FAD 0.00000000005389 0.79156 48.5057
83 3FJO FAD 0.000000000008417 0.74586 48.5057
84 3QFS NAP 0.00000000005389 0.53427 48.5057
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