Receptor
PDB id Resolution Class Description Source Keywords
2I0K 1.6 Å EC: 1.1.3.6 CHOLESTEROL OXIDASE FROM BREVIBACTERIUM STEROLICUM- HIS121AL BREVIBACTERIUM STEROLICUM OXIDOREDUCTASE MIX ALPHA BETA COVALENT FAD FLAVOENZYME
Ref.: STRUCTURAL AND KINETIC ANALYSES OF THE H121A MUTANT CHOLESTEROL OXIDASE. BIOCHEM.J. V. 400 13 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC A:703;
A:705;
Invalid;
Invalid;
none;
none;
submit data
136.989 C2 H6 As O2 C[As]...
FAD A:700;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GOL A:706;
A:707;
A:708;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN A:701;
A:702;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I0K 1.6 Å EC: 1.1.3.6 CHOLESTEROL OXIDASE FROM BREVIBACTERIUM STEROLICUM- HIS121AL BREVIBACTERIUM STEROLICUM OXIDOREDUCTASE MIX ALPHA BETA COVALENT FAD FLAVOENZYME
Ref.: STRUCTURAL AND KINETIC ANALYSES OF THE H121A MUTANT CHOLESTEROL OXIDASE. BIOCHEM.J. V. 400 13 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2I0K - 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 2 families.
1 2I0K - 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 2 families.
1 2I0K - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I0K; Ligand: FAD; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 2i0k.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B9Q MLI 0.005577 0.46227 1.65563
2 4RLQ 3SK 0.04867 0.40455 2.11946
3 2Q0L NAP 0.01052 0.42032 2.2508
4 2MBR FAD 0.00007015 0.47676 2.35294
5 2MBR EPU 0.0001468 0.46366 2.35294
6 5FS0 5JC 0.0407 0.40499 2.36967
7 1F0X FAD 0.00000001925 0.58742 2.49554
8 5GVR LMR 0.0206 0.4168 2.5641
9 5HBN RPI 0.03719 0.40709 2.5641
10 1IH7 GMP 0.04784 0.40122 2.85205
11 5AE2 FAD 0.000000215 0.41921 3.0303
12 5AE2 FYC 0.000000215 0.41921 3.0303
13 2QLU ADE 0.0317 0.41708 3.18471
14 2X1L ADN 0.04222 0.40056 3.24427
15 4JB1 FAD 0.000006931 0.50836 3.52941
16 4JB1 NAP 0.000007247 0.50646 3.52941
17 1E8G FCR 0.0002573 0.41546 3.57143
18 1E8G FAD 0.0002764 0.41158 3.57143
19 2Q4W FAD 0.0000000003643 0.63761 3.81679
20 1FIQ FAD 0.000195 0.43607 4.10959
21 5G5G FAD 0.0001812 0.4478 4.36681
22 3LL5 IP8 0.02558 0.4151 4.41767
23 4ZNO SUC 0.01872 0.42695 4.47761
24 3UN3 G16 0.00147 0.4675 4.51128
25 3C8Z 5CA 0.009617 0.41223 4.58937
26 1RM6 FAD 0.000005405 0.46923 4.96894
27 4XDY HIO 0.01211 0.43489 5.02959
28 3JUC PCA 0.0427 0.40029 5.22876
29 3NRZ FAD 0.000174 0.44084 5.4878
30 1FFU FAD 0.0002006 0.43999 5.52147
31 4CP9 GAL CN8 0.02084 0.42473 6.61157
32 3HRD FAD 0.000185 0.44748 6.66667
33 4P8K 38C 0.0000000007676 0.5409 7.13012
34 4P8K FAD 0.0000000007676 0.5409 7.13012
35 1T3Q FAD 0.0002702 0.43665 7.14286
36 3OCP CMP 0.01991 0.41755 7.19424
37 1N62 FAD 0.000182 0.44409 7.22892
38 1LNX URI 0.04367 0.40867 7.40741
39 3CQL NAG 0.0212 0.42206 7.81893
40 2GQT FAD 0.000003608 0.52246 7.83582
41 4BQS ADP 0.01681 0.42136 7.95455
42 2UUU FAD 0.0000001147 0.58023 10.5169
43 2UUU PL3 0.0000001147 0.58023 10.5169
44 3W8X FAD 0.000005973 0.50586 10.6838
45 5TCI MLI 0.04592 0.40724 12.6829
46 4AUT FAD 0.0000000005514 0.64305 13.0342
47 1WUW TSU 0.04248 0.40605 15.5556
48 1HSK FAD 0.0000002666 0.54102 20.5521
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