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: 138
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 FAD 0.602564 0.876405
9 FAS 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 ANP 0.474074 0.786517
24 DQV 0.472973 0.816092
25 M33 0.469697 0.795455
26 BA3 0.469231 0.804598
27 3OD 0.468531 0.806818
28 AP0 0.467105 0.831461
29 AP5 0.465649 0.804598
30 B4P 0.465649 0.804598
31 OAD 0.464789 0.806818
32 PAJ 0.460993 0.822222
33 5AL 0.459854 0.795455
34 AGS 0.459259 0.769231
35 SAP 0.459259 0.769231
36 ATP 0.455224 0.804598
37 HEJ 0.455224 0.804598
38 ADP 0.454545 0.804598
39 9X8 0.454545 0.769231
40 8QN 0.453901 0.795455
41 GTA 0.453333 0.804348
42 5FA 0.451852 0.804598
43 AQP 0.451852 0.804598
44 AN2 0.451128 0.795455
45 AT4 0.451128 0.777778
46 B5M 0.44898 0.808989
47 AD9 0.448529 0.786517
48 PTJ 0.448276 0.831461
49 CA0 0.447761 0.786517
50 6V0 0.444444 0.852273
51 ACP 0.444444 0.806818
52 FAE 0.442529 0.866667
53 OMR 0.441558 0.776596
54 TXE 0.441558 0.862069
55 PRX 0.441176 0.786517
56 A3R 0.440559 0.820225
57 AMO 0.440559 0.818182
58 4AD 0.440559 0.808989
59 A1R 0.440559 0.820225
60 EAD 0.439759 0.853933
61 T5A 0.43949 0.88764
62 B5Y 0.439189 0.808989
63 TXA 0.438356 0.797753
64 P1H 0.43787 0.855556
65 AHX 0.4375 0.791209
66 A22 0.43662 0.816092
67 ATF 0.435714 0.777778
68 NAX 0.435065 0.853933
69 TXD 0.435065 0.840909
70 NAI 0.435065 0.840909
71 6YZ 0.432624 0.806818
72 SRP 0.432624 0.797753
73 9SN 0.432432 0.771739
74 ABM 0.431818 0.764045
75 ACQ 0.431655 0.806818
76 A 0.430769 0.781609
77 AMP 0.430769 0.781609
78 ADQ 0.430556 0.786517
79 G3A 0.430464 0.811111
80 ME8 0.428571 0.784946
81 NB8 0.428571 0.791209
82 AFH 0.427632 0.763441
83 G5P 0.427632 0.811111
84 00A 0.427586 0.76087
85 XAH 0.426667 0.765957
86 ADX 0.426471 0.71875
87 AU1 0.426471 0.786517
88 80F 0.425926 0.826087
89 DND 0.425806 0.797753
90 NXX 0.425806 0.797753
91 9ZD 0.423611 0.8
92 OOB 0.423611 0.795455
93 9ZA 0.423611 0.8
94 50T 0.423358 0.775281
95 COD 0.42236 0.83871
96 LAD 0.421769 0.782609
97 139 0.421384 0.853933
98 1ZZ 0.418919 0.765957
99 FYA 0.418919 0.816092
100 BIS 0.418919 0.76087
101 DLL 0.417808 0.795455
102 A4P 0.417722 0.868132
103 ADV 0.417266 0.777778
104 RBY 0.417266 0.777778
105 UP5 0.416667 0.850575
106 DAL AMP 0.416667 0.775281
107 F2R 0.416149 0.787234
108 3UK 0.414966 0.806818
109 5SV 0.413793 0.752688
110 ADJ 0.4125 0.815217
111 PR8 0.412162 0.793478
112 B5V 0.412162 0.797753
113 P33 FDA 0.411765 0.814433
114 FA5 0.410596 0.818182
115 YAP 0.410596 0.808989
116 YLP 0.410256 0.787234
117 CNA 0.409938 0.818182
118 CNV FAD 0.409836 0.847826
119 4UU 0.409091 0.808989
120 4UW 0.407643 0.802198
121 MAP 0.406897 0.769231
122 25L 0.406667 0.816092
123 SRA 0.406015 0.747253
124 4UV 0.405229 0.808989
125 TYM 0.405063 0.818182
126 AP2 0.404412 0.797753
127 A12 0.404412 0.797753
128 25A 0.40411 0.804598
129 WAQ 0.402685 0.78022
130 YLB 0.402516 0.806452
131 4TC 0.402516 0.852273
132 BT5 0.402439 0.778947
133 TAT 0.401408 0.777778
134 T99 0.401408 0.777778
135 APC 0.4 0.797753
136 JB6 0.4 0.78022
137 GA7 0.4 0.818182
138 A3D 0.4 0.806818
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: 4
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 5FJN FAD 9.97375
4 1RYI FAD 34.8168
Pocket No.: 2; Query (leader) PDB : 3NYC; Ligand: IAR; Similar sites found with APoc: 4
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 5FJN FAD 9.97375
4 1RYI FAD 34.8168
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