Receptor
PDB id Resolution Class Description Source Keywords
3SM8 1.07 Å EC: 1.4.1.- CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA D-ARGININE DEHYD IN COMPLEX WITH AN (N5) FLAVIN ADDUCT PSEUDOMONAS AERUGINOSA N(5) FLAVIN ADDUCT OXIDOREDUCTASE
Ref.: ATOMIC-RESOLUTION STRUCTURE OF AN N5 FLAVIN ADDUCT D-ARGININE DEHYDROGENASE. BIOCHEMISTRY V. 50 6292 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FNK A:1500;
Valid;
none;
submit data
871.682 C32 H43 N9 O16 P2 Cc1cc...
GOL A:1400;
A:1401;
A:1402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NYC 1.06 Å EC: 1.4.1.- CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA D-ARGININE DEHYD PSEUDOMONAS AERUGINOSA D-ARGININE DEHYDROGENASE FAD IMINO-ARGININE OXIDOREDUCTAS
Ref.: CONFORMATIONAL CHANGES AND SUBSTRATE RECOGNITION IN PSEUDOMONAS AERUGINOSA D-ARGININE DEHYDROGENASE. BIOCHEMISTRY V. 49 8535 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3NYC - IAR C6 H12 N4 O2 [H]/N=C(CC....
2 3NYE - IAR C6 H12 N4 O2 [H]/N=C(CC....
3 3SM8 - FNK C32 H43 N9 O16 P2 Cc1cc2c(cc....
4 3NYF - HHI C6 H7 N3 O2 [H]/N=C(/C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3NYC - IAR C6 H12 N4 O2 [H]/N=C(CC....
2 3NYE - IAR C6 H12 N4 O2 [H]/N=C(CC....
3 3SM8 - FNK C32 H43 N9 O16 P2 Cc1cc2c(cc....
4 3NYF - HHI C6 H7 N3 O2 [H]/N=C(/C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3NYC - IAR C6 H12 N4 O2 [H]/N=C(CC....
2 3NYE - IAR C6 H12 N4 O2 [H]/N=C(CC....
3 3SM8 - FNK C32 H43 N9 O16 P2 Cc1cc2c(cc....
4 3NYF - HHI C6 H7 N3 O2 [H]/N=C(/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FNK; Similar ligands found: 146
No: Ligand ECFP6 Tc MDL keys Tc
1 FNK 1 1
2 F2N 0.833333 0.965909
3 FDA 0.691781 0.965517
4 6YU 0.684524 0.894737
5 FAD NBT 0.639241 0.873684
6 FAD CNX 0.613497 0.885417
7 SFD 0.612903 0.764706
8 FAS 0.602564 0.876405
9 FAD 0.602564 0.876405
10 FAD NBA 0.594118 0.885417
11 6FA 0.589744 0.866667
12 FAY 0.564417 0.865169
13 RFL 0.560976 0.868132
14 62F 0.558282 0.865169
15 P5F 0.541176 0.89011
16 FA9 0.531792 0.909091
17 FB0 0.53125 0.831579
18 AR6 0.496183 0.784091
19 APR 0.496183 0.784091
20 A2D 0.488189 0.804598
21 48N 0.486486 0.791209
22 P6G FDA 0.483146 0.821053
23 8LQ 0.478261 0.818182
24 ANP 0.474074 0.786517
25 DQV 0.472973 0.816092
26 M33 0.469697 0.795455
27 BA3 0.469231 0.804598
28 9OC 0.468966 0.885057
29 3OD 0.468531 0.806818
30 AP0 0.467105 0.831461
31 B4P 0.465649 0.804598
32 AP5 0.465649 0.804598
33 OAD 0.464789 0.806818
34 PAJ 0.460993 0.822222
35 5AL 0.459854 0.795455
36 SAP 0.459259 0.769231
37 AGS 0.459259 0.769231
38 HEJ 0.455224 0.804598
39 ATP 0.455224 0.804598
40 9X8 0.454545 0.769231
41 ADP 0.454545 0.804598
42 8QN 0.453901 0.795455
43 GTA 0.453333 0.804348
44 8LH 0.453237 0.797753
45 AQP 0.451852 0.804598
46 5FA 0.451852 0.804598
47 AT4 0.451128 0.777778
48 AN2 0.451128 0.795455
49 B5M 0.44898 0.808989
50 AD9 0.448529 0.786517
51 PTJ 0.448276 0.831461
52 CA0 0.447761 0.786517
53 KG4 0.444444 0.786517
54 6V0 0.444444 0.852273
55 ACP 0.444444 0.806818
56 FAE 0.442529 0.866667
57 TXE 0.441558 0.862069
58 OMR 0.441558 0.776596
59 PRX 0.441176 0.786517
60 AMO 0.440559 0.818182
61 4AD 0.440559 0.808989
62 A1R 0.440559 0.820225
63 A3R 0.440559 0.820225
64 EAD 0.439759 0.853933
65 HQG 0.439716 0.795455
66 T5A 0.43949 0.88764
67 B5Y 0.439189 0.808989
68 8LE 0.438849 0.808989
69 TXA 0.438356 0.797753
70 9OU 0.438356 0.873563
71 P1H 0.43787 0.855556
72 AHX 0.4375 0.791209
73 A22 0.43662 0.816092
74 ATF 0.435714 0.777778
75 NAX 0.435065 0.853933
76 TXD 0.435065 0.840909
77 NAI 0.435065 0.840909
78 6YZ 0.432624 0.806818
79 SRP 0.432624 0.797753
80 9SN 0.432432 0.771739
81 ABM 0.431818 0.764045
82 45A 0.431818 0.764045
83 ACQ 0.431655 0.806818
84 AMP 0.430769 0.781609
85 A 0.430769 0.781609
86 ADQ 0.430556 0.786517
87 G3A 0.430464 0.811111
88 NB8 0.428571 0.791209
89 ME8 0.428571 0.784946
90 G5P 0.427632 0.811111
91 AFH 0.427632 0.763441
92 00A 0.427586 0.76087
93 XAH 0.426667 0.765957
94 AU1 0.426471 0.786517
95 ADX 0.426471 0.71875
96 80F 0.425926 0.826087
97 DND 0.425806 0.797753
98 NXX 0.425806 0.797753
99 OOB 0.423611 0.795455
100 9ZA 0.423611 0.8
101 9ZD 0.423611 0.8
102 50T 0.423358 0.775281
103 COD 0.42236 0.83871
104 LAD 0.421769 0.782609
105 139 0.421384 0.853933
106 BIS 0.418919 0.76087
107 FYA 0.418919 0.816092
108 1ZZ 0.418919 0.765957
109 DLL 0.417808 0.795455
110 A4P 0.417722 0.868132
111 RBY 0.417266 0.777778
112 ADV 0.417266 0.777778
113 UP5 0.416667 0.850575
114 DAL AMP 0.416667 0.775281
115 F2R 0.416149 0.787234
116 3UK 0.414966 0.806818
117 5SV 0.413793 0.752688
118 ADJ 0.4125 0.815217
119 PR8 0.412162 0.793478
120 B5V 0.412162 0.797753
121 P33 FDA 0.411765 0.814433
122 FA5 0.410596 0.818182
123 YAP 0.410596 0.808989
124 YLP 0.410256 0.787234
125 CNA 0.409938 0.818182
126 CNV FAD 0.409836 0.847826
127 4UU 0.409091 0.808989
128 4UW 0.407643 0.802198
129 MAP 0.406897 0.769231
130 25L 0.406667 0.816092
131 SRA 0.406015 0.747253
132 4UV 0.405229 0.808989
133 TYM 0.405063 0.818182
134 AP2 0.404412 0.797753
135 A12 0.404412 0.797753
136 25A 0.40411 0.804598
137 WAQ 0.402685 0.78022
138 4TC 0.402516 0.852273
139 YLB 0.402516 0.806452
140 BT5 0.402439 0.778947
141 T99 0.401408 0.777778
142 TAT 0.401408 0.777778
143 GA7 0.4 0.818182
144 APC 0.4 0.797753
145 A3D 0.4 0.806818
146 JB6 0.4 0.78022
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NYC; Ligand: FAD; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 3nyc.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 3ICT ADP 2.88714
2 2RGO FAD 4.72441
3 1V59 NAD 9.44882
4 5FJN FAD 9.97375
5 1RYI FAD 34.8168
6 1RYI FAD 34.8168
Pocket No.: 2; Query (leader) PDB : 3NYC; Ligand: IAR; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 3nyc.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 3ICT ADP 2.88714
2 2RGO FAD 4.72441
3 1V59 NAD 9.44882
4 5FJN FAD 9.97375
5 1RYI FAD 34.8168
6 1RYI FAD 34.8168
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