Receptor
PDB id Resolution Class Description Source Keywords
4G86 2.39 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE REDOX-ACTIVE COFACTOR DBMIB BOUND T LENGTH CIRCADIAN CLOCK PROTEIN KAIA FROM SYNECHOCOCCUS ELON SYNECHOCOCCUS ELONGATUS HOMODIMER KAIC PHOSPHORYLATION ACTIVATOR KAIC PROTEIN BIN
Ref.: CRYSTAL STRUCTURE OF THE REDOX-ACTIVE COFACTOR DIBROMOTHYMOQUINONE BOUND TO CIRCADIAN CLOCK PROTEI AND STRUCTURAL BASIS FOR DIBROMOTHYMOQUINONE'S ABIL PREVENT STIMULATION OF KAIC PHOSPHORYLATION BY KAIA BIOCHEMISTRY V. 51 8050 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:302;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
2PE A:303;
Invalid;
none;
submit data
414.488 C18 H38 O10 C(COC...
BNT A:301;
A:304;
B:1301;
B:1302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
321.993 C10 H10 Br2 O2 CC1=C...
GOL B:1303;
B:1304;
Invalid;
Invalid;
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
4G86 2.39 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE REDOX-ACTIVE COFACTOR DBMIB BOUND T LENGTH CIRCADIAN CLOCK PROTEIN KAIA FROM SYNECHOCOCCUS ELON SYNECHOCOCCUS ELONGATUS HOMODIMER KAIC PHOSPHORYLATION ACTIVATOR KAIC PROTEIN BIN
Ref.: CRYSTAL STRUCTURE OF THE REDOX-ACTIVE COFACTOR DIBROMOTHYMOQUINONE BOUND TO CIRCADIAN CLOCK PROTEI AND STRUCTURAL BASIS FOR DIBROMOTHYMOQUINONE'S ABIL PREVENT STIMULATION OF KAIC PHOSPHORYLATION BY KAIA BIOCHEMISTRY V. 51 8050 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4G86 - BNT C10 H10 Br2 O2 CC1=C(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4G86 - BNT C10 H10 Br2 O2 CC1=C(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4G86 - BNT C10 H10 Br2 O2 CC1=C(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BNT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BNT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G86; Ligand: BNT; Similar sites found: 103
This union binding pocket(no: 1) in the query (biounit: 4g86.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QG6 NAD 0.01201 0.45564 0.766284
2 1QG6 TCL 0.01201 0.45564 0.766284
3 3NW7 LGV 0.02094 0.42885 1.05634
4 4ZVF GAV 0.0003199 0.50389 1.16279
5 5UIJ TYD 0.01046 0.44753 1.76056
6 2H21 SAM 0.007503 0.44516 1.76056
7 1R2Q GNP 0.01487 0.41829 1.76471
8 1NLI ADE 0.01075 0.43827 2.01613
9 1AKV FMN 0.04255 0.40368 2.04082
10 2X7I CIT 0.01565 0.41526 2.11268
11 1LVW TYD 0.007075 0.4105 2.11268
12 5IGI ZIT 0.04344 0.4048 2.11268
13 5IGI GMP 0.04189 0.4048 2.11268
14 3DEF GDP 0.02532 0.40162 2.29008
15 1F9A ATP 0.00708 0.42529 2.38095
16 1VKJ A3P 0.009688 0.43773 2.46479
17 1LC3 NAD 0.005687 0.43235 2.46479
18 3H7U NAP 0.02321 0.42672 2.46479
19 5HMY LNY 0.0285 0.42153 2.46479
20 1LAF ARG 0.03927 0.40261 2.52101
21 1ZRH A3P 0.01192 0.43623 2.55474
22 1LQA NDP 0.02752 0.42731 2.8169
23 3WCZ NAP 0.04203 0.40616 2.8169
24 3ML1 MGD 0.02084 0.44212 2.96296
25 2IMP NAI 0.01323 0.43022 3.16901
26 2BW7 ECS 0.006888 0.46886 3.19635
27 2BW7 APC 0.007533 0.46886 3.19635
28 1MR3 G3D 0.01201 0.42634 3.31492
29 3OIG IMJ 0.0364 0.40208 3.38346
30 2DX7 CIT 0.01112 0.4211 3.50877
31 2BGS NDP 0.01951 0.43221 3.52113
32 4TXI FAD 0.02869 0.41815 3.52113
33 5FJJ MAN 0.0005286 0.41759 3.52113
34 1KOL NAD 0.04119 0.4094 3.52113
35 1EKO NAP 0.03694 0.42589 3.87324
36 1EKO I84 0.03808 0.42589 3.87324
37 1Z3C SA8 0.02996 0.41093 3.87324
38 2QEN ADP 0.02718 0.40708 3.87324
39 4Q4K FMN 0.02092 0.40525 3.87324
40 1DJN ADP 0.04202 0.40062 3.87324
41 1NN5 ANP 0.042 0.40835 4.18605
42 4N02 FNR 0.0148 0.41498 4.22535
43 1US5 GLU 0.008174 0.41096 4.22535
44 1PL6 NAD 0.0393 0.40299 4.22535
45 1V47 ADX 0.0152 0.42653 4.57746
46 5MEX SZZ 0.04172 0.4034 4.57746
47 1OGD RIP 0.01106 0.4118 4.58015
48 1CLU DBG 0.04235 0.42108 4.81928
49 2RCU BUJ 0.04153 0.4082 4.92958
50 1ZUA NAP 0.02754 0.44483 5.28169
51 1ZUA TOL 0.02754 0.44483 5.28169
52 1FRB ZST 0.02041 0.44327 5.28169
53 2BO4 FLC 0.03541 0.41162 5.28169
54 3B9Q MLI 0.01323 0.40674 5.28169
55 4Q1A UDP 0.04712 0.45218 5.35714
56 4Q1A 2XZ 0.04712 0.45218 5.35714
57 5X0J SEP 0.01938 0.40333 5.3719
58 3B99 U51 0.003957 0.44806 5.6338
59 2GJP BGC GLC DAF GLC GLC GLC DAF 0.04253 0.42075 5.6338
60 1MI3 NAD 0.03163 0.41516 5.6338
61 2GCE RFC 0.03644 0.43159 5.98592
62 4WP9 ZDA 0.03521 0.42964 6.21469
63 3HZS M0E 0.01585 0.42341 6.2201
64 3CV7 NAP 0.02654 0.42961 6.33803
65 3CV7 C2U 0.0275 0.42961 6.33803
66 1HV9 UD1 0.02424 0.40816 6.33803
67 2GQT FAD 0.03125 0.41905 6.34328
68 3BD9 A3P 0.006958 0.4335 6.42857
69 5FII PHE 0.006328 0.42193 6.86275
70 1T8U UAP SGN IDS SGN 0.01723 0.43935 6.98529
71 1T8U A3P 0.01196 0.43034 6.98529
72 1F6B GDP 0.01342 0.42342 7.07071
73 5U61 7WG 0.007566 0.45519 7.39437
74 3KRB NAP 0.02666 0.42169 7.39437
75 2XVF FAD 0.04504 0.41134 7.74648
76 3NTY NAP 0.02975 0.43009 8.09859
77 3NTY 5P3 0.03076 0.43009 8.09859
78 4I2D APC 0.02679 0.40188 8.09859
79 3ZLQ 6T9 0.01131 0.42268 8.19672
80 5TIV A3P 0.01046 0.44939 8.69565
81 2GKS ADP 0.01478 0.42876 8.80282
82 4OOP DUP 0.02723 0.40101 9.03614
83 4D42 W0I 0.002119 0.49081 9.21986
84 4D42 NAP 0.002119 0.49081 9.21986
85 3BEO UD1 0.01017 0.43794 9.50704
86 5L13 6ZE 0.04815 0.40413 9.50704
87 1OE0 TTP 0.01337 0.42839 9.56522
88 3ZCB ATP 0.01871 0.40754 9.67742
89 3CX8 GSP 0.03232 0.41394 10.3448
90 3WV1 WHH 0.0473 0.41481 10.5263
91 2BHW LUX 0.01864 0.41936 11.2069
92 2DT9 THR 0.003259 0.42261 11.3772
93 1GPJ CIT 0.01126 0.40276 11.9718
94 1T90 NAD 0.01073 0.43418 12.3239
95 1FLM FMN 0.03513 0.40087 13.1148
96 1D8C SOR 0.00393 0.41655 13.3803
97 1NF3 GNP 0.01563 0.4325 15.3846
98 1FZQ GDP 0.02342 0.40328 15.4696
99 3TMK T5A 0.03047 0.41199 18.5185
100 1TU3 GNP 0.04656 0.40497 18.9873
101 1YBU APC 0.01708 0.41856 19.0217
102 5L3S G 0.0001029 0.50057 24.2958
103 1GXU 2HP 0.002377 0.4173 28.5714
Pocket No.: 2; Query (leader) PDB : 4G86; Ligand: BNT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4g86.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4G86; Ligand: BNT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4g86.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4G86; Ligand: BNT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4g86.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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