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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 318 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 280 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 187 families.
1 5O0X - 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5O0X; Ligand: FAD; Similar sites found with APoc: 150
This union binding pocket(no: 1) in the query (biounit: 5o0x.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3R96 ACO 1.06383
2 3R96 AMP 1.06383
3 3CB0 FMN 1.15607
4 2WBV SIA 1.5873
5 2HSA FMN 1.71821
6 2ART LPA AMP 1.9084
7 2Q3O FMN 2.06186
8 6BXO SAH 2.06186
9 5OSW DIU 2.06186
10 1QM5 PLP 2.06186
11 5O3N 4LU 2.4055
12 4QNW FMN 2.4055
13 4U03 TLL 2.4055
14 5MY8 RXZ 2.4055
15 4UUG PXG 2.4055
16 2E5A LAQ 2.74914
17 2D37 NAD 2.84091
18 2D37 FMN 2.84091
19 2ZRU FMN 3.09278
20 1PS9 FMN 3.09278
21 3A4V NAD 3.09278
22 4KQR VPP 3.09278
23 3A4V PYR 3.09278
24 4HMX WUB 3.25581
25 4HMX FMN 3.25581
26 5NC1 NAG 3.37553
27 3QFS FAD 3.43643
28 2QTZ NAP 3.43643
29 3QFS NAP 3.43643
30 2QTZ FAD 3.43643
31 1V35 NAI 3.43643
32 2Q3M MLA 3.43643
33 1DDG FAD 3.78007
34 2NLI FMN 3.78007
35 4B4D FAD 3.81679
36 1JJ7 ADP 3.84615
37 3HF3 FMN 4.01146
38 2ED4 FAD 4.02685
39 4YHB FAD 4.0293
40 3QCJ NX4 4.12371
41 4MSG 2C6 4.14747
42 4BUY F37 4.16667
43 3RK0 AMP 4.21941
44 3RK1 ATP 4.21941
45 1ONI BEZ 4.34783
46 2YI0 YI0 4.36681
47 1K97 ASP 4.46735
48 1K97 CIR 4.46735
49 1UXG FUM 4.53074
50 1UXG NAD 4.53074
51 1TQP ATP 4.60993
52 3BY9 SIN 4.61538
53 1XK9 P34 4.65116
54 1QX4 FAD 4.74453
55 4G6I RS3 4.7619
56 2V3V MGD 4.811
57 5GUD NDP 4.811
58 2WTX VDO 4.811
59 5GUD CIT 4.811
60 5GUD 2IT 4.811
61 3B82 NAD 4.83092
62 1YOA FAD 5.03145
63 2VNI FAD 5.14706
64 2VNI A2P 5.14706
65 3Q9O NAD 5.15464
66 2G86 UMP 5.15464
67 5H2D ERG 5.15464
68 5SWB NAG BMA MAN MAN MAN MAN 5.15464
69 1KQF MGD 5.15464
70 1NE7 16G 5.19031
71 5NWD 9C8 5.2356
72 3A3B RBF 5.26316
73 3A3B FMN 5.26316
74 3UEC ALA ARG TPO LYS 5.47945
75 6CZ7 MGD 5.49828
76 4WZH FMN 5.49828
77 5KOD AMP 5.49828
78 3HY8 PLP 5.74713
79 3HY8 FMN 5.74713
80 1ICP FMN 5.84192
81 1G79 FMN 5.9633
82 1G79 PLP 5.9633
83 6BU3 3GK 6.48855
84 1QFY NAP 6.52921
85 1QFY FAD 6.52921
86 1GAW FAD 6.52921
87 3VO1 FAD 6.52921
88 1SM4 FAD 6.52921
89 3OIX FMN 6.52921
90 3BW2 FMN 6.52921
91 1FND A2P 6.87285
92 1FND FAD 6.87285
93 2VOH CIT 7.00637
94 3C3N FMN 7.2165
95 6GEH FAD 7.42188
96 3MHP FAD 7.56014
97 2RC5 FAD 7.56014
98 1E8G FAD 7.56014
99 1E8G FCR 7.56014
100 1F76 FMN 7.56014
101 1H0H MGD 7.56014
102 5VW2 FDA 7.90378
103 5VW2 NAP 7.90378
104 5FA6 NAP 7.90378
105 5FA6 FAD 7.90378
106 5FA6 FMN 7.90378
107 5H5J FAD 7.90378
108 3FJO FAD 7.90378
109 1N13 AG2 7.9646
110 5HI5 63Q 8.01688
111 2QQC AG2 8.03571
112 2CND FAD 8.51852
113 4DQL NAP 8.59107
114 4DQL FAD 8.59107
115 4GAH 0ET 8.61244
116 1PVC ILE SER GLU VAL 8.85609
117 3JQQ FAD 8.93471
118 3JQQ A2P 8.93471
119 2XNJ NAP 9.02256
120 2XNJ FAD 9.02256
121 2PIA FMN 9.62199
122 3ZOD HQE 9.94764
123 3ZOD FMN 9.94764
124 1RL4 BL5 10.1064
125 3W2E FAD 10.3321
126 3W2E NAD 10.3321
127 4G1V FAD 10.9966
128 1KZL CRM 11.0577
129 6EDK 1YA 11.5207
130 3R5Y F42 11.5646
131 4OHY ANP 12.0275
132 4YBN FAD 13.3929
133 3GJX GTP 13.4259
134 1KRH FAD 14.0893
135 2BSA NAP 14.433
136 2BSA FAD 14.433
137 1EWY FAD 14.433
138 1QAN SAH 14.7541
139 3R5Z F42 15.1724
140 5GXU FAD 16.8385
141 1EP2 FAD 16.8582
142 1EP2 FMN 16.8582
143 5JCA FAD 17.2535
144 1F20 FAD 17.5258
145 1TLL FAD 17.5258
146 3OZV FAD 19.244
147 3OZV ECN 19.244
148 4WQM FAD 21.6495
149 4U9U FAD 28.866
150 2EIX FAD 32.9218
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