Receptor
PDB id Resolution Class Description Source Keywords
3NN6 2.19 Å EC: 1.5.3.5 CRYSTAL STRUCTURE OF INHIBITOR-BOUND IN ACTIVE CENTRE 6-HYDR NICOTINE OXIDASE FROM ARTHROBACTER NICOTINOVORANS ARTHROBACTER NICOTINOVORANS ENANTIOMERIC SUBSTRATE- INHIBITOR FLAVOENZYMES NICOTINE DEGRADATION FAD-BINDING FOLD AMINO OXIDASE FAD BINDING OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE ANALYSIS OF FREE AND SUBSTRATE-BO 6-HYDROXY-L-NICOTINE OXIDASE FROM ARTHROBACTER NICOTINOVORANS. J.MOL.BIOL. V. 396 785 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FB0 X:434;
Valid;
none;
submit data
801.677 C27 H49 N9 O15 P2 C[C@H...
GP7 X:435;
Invalid;
none;
submit data
673.901 C36 H68 N O8 P CCCCC...
HNK X:433;
Valid;
none;
submit data
178.231 C10 H14 N2 O C[N@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K7M 1.95 Å EC: 1.5.3.5 CRYSTAL STRUCTURE OF 6-HYDROXY-L-NICOTINE OXIDASE FROM ARTHR NICOTINOVORANS ARTHROBACTER NICOTINOVORANS ENANTIOMERIC SUBSTRATES FLAVOENZYMES NICOTINE DEGRADATIONOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE ANALYSIS OF FREE AND SUBSTRATE-BO 6-HYDROXY-L-NICOTINE OXIDASE FROM ARTHROBACTER NICOTINOVORANS. J.MOL.BIOL. V. 396 785 2010
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NH3 - HNL C10 H14 N2 O C[N@@]1CCC....
2 3NGC - HNH C10 H12 N2 O CN1CCC=C1c....
3 3K7M - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3NK1 - SRO C10 H12 N2 O c1cc2c(cc1....
5 3K7Q - HNL C10 H14 N2 O C[N@@]1CCC....
6 3NN6 - HNK C10 H14 N2 O C[N@]1CCC[....
7 3NK0 - HNK C10 H14 N2 O C[N@]1CCC[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NH3 - HNL C10 H14 N2 O C[N@@]1CCC....
2 3NGC - HNH C10 H12 N2 O CN1CCC=C1c....
3 3K7M - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3NK1 - SRO C10 H12 N2 O c1cc2c(cc1....
5 3K7Q - HNL C10 H14 N2 O C[N@@]1CCC....
6 3NN6 - HNK C10 H14 N2 O C[N@]1CCC[....
7 3NK0 - HNK C10 H14 N2 O C[N@]1CCC[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NH3 - HNL C10 H14 N2 O C[N@@]1CCC....
2 3NGC - HNH C10 H12 N2 O CN1CCC=C1c....
3 3K7M - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3NK1 - SRO C10 H12 N2 O c1cc2c(cc1....
5 3K7Q - HNL C10 H14 N2 O C[N@@]1CCC....
6 3NN6 - HNK C10 H14 N2 O C[N@]1CCC[....
7 3NK0 - HNK C10 H14 N2 O C[N@]1CCC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FB0; Similar ligands found: 171
No: Ligand ECFP6 Tc MDL keys Tc
1 FB0 1 1
2 APR 0.532787 0.784091
3 AR6 0.532787 0.784091
4 FNK 0.53125 0.831579
5 OAD 0.530769 0.806818
6 A2D 0.525424 0.784091
7 3OD 0.522727 0.806818
8 BA3 0.516667 0.784091
9 M33 0.516393 0.795455
10 AP5 0.512397 0.784091
11 B4P 0.512397 0.784091
12 9X8 0.507576 0.769231
13 48N 0.507143 0.811111
14 SAP 0.504 0.769231
15 AGS 0.504 0.769231
16 6V0 0.503546 0.771739
17 TXA 0.5 0.797753
18 HEJ 0.5 0.804598
19 ATP 0.5 0.804598
20 8LQ 0.5 0.818182
21 5FA 0.496 0.804598
22 AQP 0.496 0.804598
23 AT4 0.495935 0.777778
24 5AL 0.492188 0.795455
25 CA0 0.491935 0.786517
26 F2N 0.491228 0.840426
27 ADP 0.487805 0.804598
28 SFD 0.487654 0.730769
29 8QN 0.484848 0.795455
30 8LH 0.484615 0.818182
31 AN2 0.483871 0.795455
32 HQG 0.480916 0.795455
33 AD9 0.480315 0.786517
34 TXE 0.479167 0.8
35 FDA 0.478261 0.819149
36 KG4 0.47619 0.786517
37 ACP 0.47619 0.827586
38 6FA 0.475309 0.826087
39 XAH 0.47482 0.844444
40 ANP 0.472868 0.786517
41 PRX 0.472441 0.806818
42 LAD 0.470588 0.863636
43 ADQ 0.470149 0.786517
44 PAJ 0.470149 0.822222
45 8LE 0.469231 0.788889
46 OMR 0.468966 0.876405
47 62F 0.467066 0.844444
48 AHX 0.466667 0.811111
49 COD 0.466667 0.9
50 A22 0.466165 0.795455
51 AP0 0.465753 0.771739
52 6YU 0.465241 0.85567
53 P5F 0.462428 0.810526
54 6YZ 0.462121 0.827586
55 SRP 0.462121 0.818182
56 TXD 0.462069 0.820225
57 DQV 0.461538 0.795455
58 ACQ 0.461538 0.827586
59 FAS 0.460606 0.835165
60 FAD 0.460606 0.835165
61 F2R 0.46 0.846154
62 4AD 0.459259 0.808989
63 A3R 0.459259 0.862069
64 A1R 0.459259 0.862069
65 ADX 0.456693 0.71875
66 PTJ 0.456522 0.811111
67 ME8 0.456522 0.844444
68 00A 0.455882 0.741935
69 YLB 0.455782 0.88764
70 YLP 0.455172 0.88764
71 ATF 0.454545 0.777778
72 50T 0.453125 0.775281
73 RFL 0.452941 0.827957
74 NAX 0.452055 0.793478
75 NAI 0.452055 0.76087
76 9ZD 0.451852 0.8
77 9ZA 0.451852 0.8
78 5SV 0.451852 0.852273
79 ABM 0.451613 0.784091
80 45A 0.451613 0.784091
81 GTA 0.451389 0.765957
82 A 0.45082 0.781609
83 AMP 0.45082 0.781609
84 AMO 0.448529 0.818182
85 FAY 0.447059 0.824176
86 ADV 0.446154 0.818182
87 RBY 0.446154 0.818182
88 NB8 0.446043 0.791209
89 1ZZ 0.446043 0.865169
90 YLC 0.445946 0.865169
91 DLL 0.445255 0.775281
92 DAL AMP 0.444444 0.775281
93 AFH 0.444444 0.763441
94 AYB 0.443709 0.877778
95 CNA 0.443709 0.797753
96 A4P 0.442953 0.770833
97 25L 0.442857 0.795455
98 NXX 0.442177 0.777778
99 DND 0.442177 0.777778
100 3UK 0.442029 0.766667
101 80F 0.441558 0.75
102 OOB 0.441176 0.775281
103 IOT 0.44 0.857143
104 9SN 0.439716 0.734043
105 TAT 0.439394 0.777778
106 T99 0.439394 0.777778
107 WAQ 0.438849 0.840909
108 FA9 0.438202 0.866667
109 B5Y 0.43662 0.769231
110 FYA 0.435714 0.795455
111 BIS 0.435714 0.8
112 P1H 0.435583 0.795699
113 SRA 0.435484 0.747253
114 GA7 0.434483 0.818182
115 AU1 0.434109 0.786517
116 MAP 0.433824 0.769231
117 YLY 0.433121 0.920455
118 AP2 0.433071 0.83908
119 A12 0.433071 0.83908
120 4UW 0.432432 0.763441
121 PR8 0.428571 0.875
122 B5V 0.428571 0.758242
123 EAD 0.428571 0.774194
124 T5A 0.427632 0.826087
125 ADJ 0.427632 0.815217
126 YLA 0.427632 0.846154
127 G3A 0.427586 0.771739
128 APC 0.427481 0.83908
129 7MC 0.426667 0.88764
130 YAP 0.426573 0.788889
131 FA5 0.426573 0.797753
132 B5M 0.426573 0.769231
133 ADP MG 0.426357 0.761364
134 4UU 0.424658 0.75
135 G5P 0.424658 0.771739
136 TSB 0.423358 0.714286
137 A3D 0.423077 0.786517
138 UP5 0.422819 0.788889
139 4UV 0.42069 0.75
140 25A 0.42029 0.784091
141 OZV 0.42029 0.784091
142 NAD 0.419355 0.775281
143 GAP 0.41791 0.786517
144 N0B 0.416149 0.846154
145 A2R 0.416058 0.795455
146 52H 0.416058 0.7
147 JB6 0.415493 0.78022
148 SON 0.415385 0.818182
149 7MD 0.414966 0.865169
150 ARG AMP 0.414966 0.815217
151 APC MG 0.413534 0.784091
152 ATP MG 0.413534 0.761364
153 ADP PO3 0.413534 0.761364
154 53H 0.413043 0.7
155 NAE 0.4125 0.788889
156 TAD 0.412162 0.802198
157 A5A 0.411765 0.704082
158 TYM 0.410596 0.797753
159 NAQ 0.409938 0.791209
160 LAQ 0.409396 0.784946
161 139 0.409091 0.833333
162 54H 0.405797 0.707071
163 VMS 0.405797 0.707071
164 FAD NBT 0.404494 0.745098
165 NVA LMS 0.404255 0.73
166 MYR AMP 0.402778 0.844444
167 ADP ALF 0.40146 0.712766
168 ALF ADP 0.40146 0.712766
169 LEU LMS 0.401408 0.73
170 BTX 0.401274 0.846154
171 G5A 0.4 0.734694
Ligand no: 2; Ligand: HNK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HNL 1 1
2 HNK 1 1
3 NCT 0.530612 0.804348
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K7M; Ligand: FAD; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 3k7m.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 1V59 NAD 4.64037
2 3ICT ADP 4.64037
3 3ICS ADP 4.64037
4 2JB2 FAD 6.03248
5 2JB2 FAD 6.03248
6 2JB2 PHE 6.03248
7 2JB2 PHE 6.03248
8 5ZBC FAD 7.19258
9 5ZBC FAD 7.19258
10 4ZCC FAD 7.44048
11 5G3U FDA 7.56501
12 5G3U FDA 7.56501
13 1RSG FAD 7.65661
14 1YY5 FAD 7.65661
15 1RSG FAD 7.65661
16 1YY5 FAD 7.65661
17 3X0V FAD 7.88863
18 6F7L FAD 9.72851
19 3QJ4 FAD 10.8187
20 3QJ4 FAD 10.8187
21 4FWE FAD 29.4664
22 4HSU FAD 29.4664
23 4GUS FAD 29.4664
24 1REO FAD 39.2111
25 1H82 GZZ 39.9072
26 1H82 FAD 39.9072
27 1H82 FAD 39.9072
28 5TS5 FAD 40.6032
29 5TS5 FAD 40.6032
30 5TS5 FAD 40.6032
31 5TS5 FAD 40.6032
32 5TTJ FAD 41.2993
33 2YG3 FAD 43.1555
34 2YG3 FAD 43.1555
35 2VVL FAD 44.0835
36 2VVL FAD 44.0835
37 2VVL FAD 44.0835
38 2VVL FAD 44.0835
39 2VVL FAD 44.0835
40 2VVL FAD 44.0835
Pocket No.: 2; Query (leader) PDB : 3K7M; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3k7m.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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