Receptor
PDB id Resolution Class Description Source Keywords
1KDG 1.5 Å EC: 1.1.99.18 CRYSTAL STRUCTURE OF THE FLAVIN DOMAIN OF CELLOBIOSE DEHYDRO PHANEROCHAETE CHRYSOSPORIUM GMC OXIDOREDUCTASE PHBH FOLD ALPHA/BETA STRUCTURE ROSSMAN6-HYDROXYLATED FAD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE FLAVOPROTEIN DOMAIN OF THE EXTRACELLULAR FLAVOCYTOCHROME CELLOBIOSE DEHYDROGEN J.MOL.BIOL. V. 315 421 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6FA A:6801;
B:7801;
Valid;
Valid;
none;
none;
submit data
801.549 C27 H33 N9 O16 P2 Cc1cc...
EMT A:6907;
Invalid;
none;
submit data
382.83 C9 H10 Hg O2 S CC[Hg...
MAN A:805;
B:805;
B:806;
B:807;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
NAG A:802;
A:803;
A:804;
B:803;
B:804;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
UNX B:904;
Invalid;
none;
submit data
n/a X *
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NAA 1.8 Å EC: 1.1.99.18 CELLOBIOSE DEHYDROGENASE FLAVOPROTEIN FRAGMENT IN COMPLEX WI CELLOBIONOLACTAM PHANEROCHAETE CHRYSOSPORIUM GMC OXIDOREDUCTASE ALPHA/BETA STRUCTURE ROSSMANN FOLD PHBPRODUCT ANALOGUE COMPLEX 6-HYDROXYLATED FAD OXIDOREDUCTAS
Ref.: MECHANISM OF THE REDUCTIVE HALF-REACTION IN CELLOBI DEHYDROGENASE J.BIOL.CHEM. V. 278 7160 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NAA Ki = 0.25 mM ABL C12 H21 N O10 C([C@@H]1[....
2 1KDG - 6FA C27 H33 N9 O16 P2 Cc1cc2c(c(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NAA Ki = 0.25 mM ABL C12 H21 N O10 C([C@@H]1[....
2 1KDG - 6FA C27 H33 N9 O16 P2 Cc1cc2c(c(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NAA Ki = 0.25 mM ABL C12 H21 N O10 C([C@@H]1[....
2 1KDG - 6FA C27 H33 N9 O16 P2 Cc1cc2c(c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6FA; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 6FA 1 1
2 FAD 0.794118 0.987654
3 FAS 0.794118 0.987654
4 RFL 0.760563 0.952381
5 FAY 0.753521 0.975309
6 SFD 0.648649 0.851064
7 FDA 0.61745 0.896552
8 FAE 0.590909 0.97561
9 FNK 0.589744 0.866667
10 62F 0.56962 0.951219
11 F2N 0.554217 0.876405
12 FA9 0.523529 0.928571
13 A2D 0.512397 0.864198
14 6YU 0.505435 0.851064
15 AR6 0.496063 0.841463
16 APR 0.496063 0.841463
17 AGS 0.492188 0.802326
18 SAP 0.492188 0.802326
19 M33 0.492063 0.853659
20 BA3 0.491935 0.864198
21 P6G FDA 0.491329 0.897727
22 P5F 0.488372 0.930233
23 FAD NBT 0.488235 0.829787
24 ATP 0.488189 0.841463
25 HEJ 0.488189 0.841463
26 ADP 0.488 0.841463
27 B4P 0.488 0.864198
28 AP5 0.488 0.864198
29 5FA 0.484375 0.841463
30 AQP 0.484375 0.841463
31 3OD 0.478261 0.865854
32 FB0 0.475309 0.826087
33 9X8 0.474453 0.823529
34 OAD 0.474453 0.865854
35 ANP 0.473282 0.821429
36 AN2 0.472441 0.831325
37 AT4 0.472441 0.811765
38 GTA 0.472222 0.882353
39 A3R 0.470588 0.857143
40 AD9 0.469231 0.821429
41 FAD CNX 0.468571 0.804124
42 B5Y 0.468085 0.890244
43 A22 0.466667 0.853659
44 AP0 0.466216 0.825581
45 48N 0.465753 0.891566
46 ACP 0.465116 0.843373
47 PRX 0.461538 0.821429
48 A1R 0.459854 0.857143
49 G3A 0.458333 0.891566
50 ADX 0.457364 0.766667
51 T5A 0.456954 0.862069
52 ATF 0.455224 0.811765
53 G5P 0.455172 0.891566
54 6YZ 0.451852 0.843373
55 ACQ 0.451128 0.843373
56 PAJ 0.449275 0.837209
57 ADQ 0.449275 0.843373
58 4AD 0.449275 0.845238
59 FAD NBA 0.448087 0.785714
60 5AL 0.447761 0.853659
61 B5M 0.447552 0.890244
62 139 0.447368 0.848837
63 CA0 0.446154 0.843373
64 AFH 0.445205 0.816092
65 25L 0.443662 0.853659
66 NXX 0.442953 0.855422
67 DND 0.442953 0.855422
68 50T 0.442748 0.809524
69 5SV 0.442029 0.784091
70 8QN 0.442029 0.853659
71 ABM 0.440945 0.819277
72 CNV FAD 0.44 0.906977
73 OMR 0.44 0.808989
74 AMP 0.44 0.817073
75 A 0.44 0.817073
76 TXE 0.44 0.879518
77 ADJ 0.437909 0.808989
78 BIS 0.43662 0.793103
79 TXA 0.43662 0.855422
80 SRA 0.436508 0.77907
81 A4P 0.434211 0.822222
82 TXD 0.433333 0.879518
83 P33 FDA 0.433333 0.808511
84 NAI 0.433333 0.835294
85 6V0 0.433333 0.847059
86 UP5 0.433333 0.86747
87 DQV 0.432432 0.876543
88 9ZA 0.431655 0.835294
89 9ZD 0.431655 0.835294
90 SRP 0.430657 0.833333
91 TAT 0.42963 0.811765
92 T99 0.42963 0.811765
93 B5V 0.429577 0.878049
94 AMO 0.428571 0.855422
95 FYA 0.426573 0.853659
96 PTJ 0.426573 0.825581
97 CNA 0.425806 0.855422
98 4UU 0.425676 0.823529
99 00A 0.425532 0.813953
100 AHX 0.425532 0.825581
101 ADV 0.425373 0.833333
102 RBY 0.425373 0.833333
103 4UW 0.423841 0.816092
104 NAX 0.423841 0.827586
105 A12 0.423077 0.833333
106 F2R 0.423077 0.840909
107 AP2 0.423077 0.833333
108 25A 0.421429 0.841463
109 COD 0.420382 0.833333
110 PR8 0.41958 0.827586
111 P1H 0.419162 0.808989
112 4TC 0.418301 0.869048
113 APC 0.41791 0.833333
114 ME8 0.416667 0.797753
115 NB8 0.416667 0.825581
116 1ZZ 0.416667 0.797753
117 GA7 0.416107 0.855422
118 A3D 0.415094 0.865854
119 MAP 0.414286 0.802326
120 AU1 0.413534 0.821429
121 3UK 0.412587 0.865854
122 4UV 0.412162 0.823529
123 AMP DBH 0.412162 0.843373
124 EAD 0.412121 0.827586
125 OOB 0.411348 0.853659
126 9SN 0.410959 0.825581
127 LAD 0.409722 0.816092
128 UPA 0.409091 0.857143
129 YAP 0.408163 0.86747
130 80F 0.40625 0.8
131 DLL 0.405594 0.853659
132 XAH 0.405405 0.797753
133 ADP PO3 0.404412 0.817073
134 PAP 0.404412 0.829268
135 DAL AMP 0.404255 0.831325
136 ADP ALF 0.402878 0.761364
137 ALF ADP 0.402878 0.761364
138 NAD 0.402516 0.853659
139 WAQ 0.4 0.835294
140 A A 0.4 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NAA; Ligand: 6FA; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 1naa.bio2) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 3GDN FAD 4.41459
2 3GDN HBX 4.41459
3 4Z24 FAD 4.99076
4 3Q9T FAY 5.36044
5 1COY FAD 10.4536
6 1COY AND 10.4536
7 5EB4 FAD 20.8647
8 6F97 FAD 21.6573
9 5HSA FAS 23.2902
10 3QVP FAD 23.6599
11 6H3O FAD 23.6599
12 4YNU LGC 40.8503
13 4YNU FAD 40.8503
14 1GPE FAD 41.0351
15 4HA6 FAD 42.9134
16 5OC1 FAD 43.4381
Pocket No.: 2; Query (leader) PDB : 1NAA; Ligand: ABL; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1naa.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 3GDN HBX 4.41459
2 4Z24 FAD 4.99076
3 3Q9T FAY 5.36044
4 5EB4 FAD 20.8647
5 3QVP FAD 23.6599
Pocket No.: 3; Query (leader) PDB : 1NAA; Ligand: 6FA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1naa.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NAA; Ligand: ABL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1naa.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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