Receptor
PDB id Resolution Class Description Source Keywords
5O0X 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DEHYDROGENASE DOMAIN OF CYLINDROSPERMUM NADPH-OXIDASE 5 (NOX5) CYLINDROSPERMUM STAGNALE PCC 7417 MEMBRANE PROTEIN REACTIVE OXYGEN SPECIES OXIDATIVE STRESSBIOLOGY OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES AND ATOMIC MODEL OF NADPH OXIDAS PROC. NATL. ACAD. SCI. V. 114 6764 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:806;
A:803;
A:808;
A:805;
A:802;
A:804;
A:807;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:822;
A:824;
A:826;
A:825;
A:823;
A:827;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
P6G A:809;
A:811;
A:810;
A:812;
A:813;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
PEG A:815;
A:814;
A:817;
A:828;
A:820;
A:818;
A:821;
A:819;
A:816;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
FAD A:801;
Valid;
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
5O0X 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DEHYDROGENASE DOMAIN OF CYLINDROSPERMUM NADPH-OXIDASE 5 (NOX5) CYLINDROSPERMUM STAGNALE PCC 7417 MEMBRANE PROTEIN REACTIVE OXYGEN SPECIES OXIDATIVE STRESSBIOLOGY OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES AND ATOMIC MODEL OF NADPH OXIDAS PROC. NATL. ACAD. SCI. V. 114 6764 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5O0X - 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 247 families.
1 5O0X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 5O0X - 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5O0X; Ligand: FAD; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 5o0x.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R96 ACO 0.03241 0.40852 1.06383
2 3R96 AMP 0.03241 0.40852 1.06383
3 3CB0 FMN 0.007185 0.41036 1.15607
4 2WBV SIA 0.00802 0.40921 1.5873
5 2HSA FMN 0.00989 0.42609 1.71821
6 2Q3O FMN 0.005971 0.43135 2.06186
7 5LYH 7B8 0.01155 0.41859 2.07254
8 4QNW FMN 0.004676 0.43157 2.4055
9 5MY8 RXZ 0.01989 0.40539 2.4055
10 4UUG PXG 0.02416 0.40116 2.4055
11 4IGH 1EA 0.01593 0.44323 2.74914
12 4IGH FMN 0.01593 0.44323 2.74914
13 4IGH ORO 0.01593 0.44323 2.74914
14 2E5A LAQ 0.02635 0.40329 2.74914
15 2ZRU FMN 0.01413 0.4263 3.09278
16 1PS9 FMN 0.01161 0.41391 3.09278
17 4KQR VPP 0.01496 0.40339 3.09278
18 4HMX WUB 0.003003 0.43711 3.25581
19 4HMX FMN 0.002703 0.43277 3.25581
20 3QFS FAD 0.00006815 0.54834 3.43643
21 3QFS NAP 0.00006815 0.54834 3.43643
22 2QTZ FAD 0.00002043 0.48422 3.43643
23 1DDG FAD 0.00003476 0.45363 3.78007
24 1JJ7 ADP 0.009705 0.41629 3.84615
25 2ED4 FAD 0.007669 0.43032 4.02685
26 4YHB FAD 0.00003022 0.54686 4.0293
27 4MSG 2C6 0.02605 0.41046 4.14747
28 4BUY F37 0.02633 0.40455 4.16667
29 3BY9 SIN 0.01889 0.40287 4.61538
30 1XK9 P34 0.009155 0.41731 4.65116
31 4G6I RS3 0.0001759 0.51879 4.7619
32 2V3V MGD 0.03501 0.42825 4.811
33 5H2D ERG 0.01286 0.41172 5.15464
34 1KQF MGD 0.03573 0.40334 5.15464
35 1NE7 16G 0.008669 0.41331 5.19031
36 3A3B RBF 0.0003981 0.45936 5.26316
37 3A3B FMN 0.0004522 0.45692 5.26316
38 5KOD AMP 0.01113 0.40571 5.49828
39 1ICP FMN 0.00807 0.43055 5.84192
40 1QFY FAD 0.00001052 0.58736 6.52921
41 1QFY NAP 0.00001052 0.58736 6.52921
42 1SM4 FAD 0.000002177 0.58236 6.52921
43 1GAW FAD 0.000001744 0.55007 6.52921
44 3VO1 FAD 0.000002174 0.53457 6.52921
45 3OIX FMN 0.01324 0.41267 6.52921
46 1FND A2P 0.000008776 0.58825 6.87285
47 1FND FAD 0.000008776 0.58825 6.87285
48 3MHP FAD 0.000003055 0.58131 7.56014
49 2RC5 FAD 0.00001008 0.48064 7.56014
50 1F76 FMN 0.009294 0.42331 7.56014
51 5H5J FAD 0.000006096 0.56685 7.90378
52 5FA6 FMN 0.0002349 0.54826 7.90378
53 5FA6 NAP 0.0002419 0.54826 7.90378
54 5FA6 FAD 0.0002349 0.54826 7.90378
55 3FJO FAD 0.00001399 0.49163 7.90378
56 1N13 AG2 0.01562 0.40281 7.9646
57 2CND FAD 0.00007298 0.45591 8.51852
58 4DQL FAD 0.000005925 0.4556 8.59107
59 1PVC ILE SER GLU VAL 0.00152 0.4757 8.85609
60 3JQQ FAD 0.000001622 0.63387 8.93471
61 3JQQ A2P 0.000001124 0.63387 8.93471
62 2XNJ NAP 0.00003236 0.56904 9.02256
63 2XNJ FAD 0.0002813 0.50053 9.02256
64 2PIA FMN 0.00000001706 0.56822 9.62199
65 3W2E NAD 0.00000589 0.60624 10.3321
66 3W2E FAD 0.00000589 0.60624 10.3321
67 4G1V FAD 0.0001866 0.54522 10.9966
68 1KZL CRM 0.0003597 0.46862 11.0577
69 3R5Y F42 0.01785 0.40773 11.5646
70 3GJX GTP 0.0255 0.40138 13.4259
71 1KRH FAD 0.000005118 0.57322 14.0893
72 1EWY FAD 0.0000007922 0.59986 14.433
73 5GXU FAD 0.00001044 0.57379 16.8385
74 1EP2 FAD 0.03893 0.41415 16.8582
75 1TLL FAD 0.000004218 0.57728 17.5258
76 1F20 FAD 0.000005059 0.48911 17.5258
77 3OZV FAD 0.0000001752 0.69037 19.244
78 3OZV ECN 0.000005361 0.61752 19.244
79 4WQM FAD 0.000001742 0.60367 21.6495
80 4U9U FAD 0.000002415 0.49067 28.866
81 2EIX FAD 0.0002615 0.40141 32.9218
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