Receptor
PDB id Resolution Class Description Source Keywords
2YN4 1.74 Å EC: 7.-.-.- L-2-CHLOROBUTRYIC ACID BOUND COMPLEX L-HALOACID DEHALOGENASE RHODOBACTERACEAE FAMILY BACTERIUM RHODOBACTERACEAE HYDROLASE
Ref.: MARINE RHODOBACTERACEAE L-HALOACID DEHALOGENASE CON NOVEL HIS/GLU DYAD THAT COULD ACTIVATE THE CATALYTI FEBS J. V. 280 1664 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
39J B:1237;
A:1237;
Valid;
Valid;
none;
none;
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122.55 C4 H7 Cl O2 CC[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YN4 1.74 Å EC: 7.-.-.- L-2-CHLOROBUTRYIC ACID BOUND COMPLEX L-HALOACID DEHALOGENASE RHODOBACTERACEAE FAMILY BACTERIUM RHODOBACTERACEAE HYDROLASE
Ref.: MARINE RHODOBACTERACEAE L-HALOACID DEHALOGENASE CON NOVEL HIS/GLU DYAD THAT COULD ACTIVATE THE CATALYTI FEBS J. V. 280 1664 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2YN4 - 39J C4 H7 Cl O2 CC[C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 2YN4 - 39J C4 H7 Cl O2 CC[C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2YN4 - 39J C4 H7 Cl O2 CC[C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 39J; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 39J 1 1
2 SMB 0.5 0.666667
3 TF4 0.473684 0.692308
4 PPI 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YN4; Ligand: 39J; Similar sites found: 109
This union binding pocket(no: 1) in the query (biounit: 2yn4.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FGZ BEF 0.001101 0.40828 None
2 3QXV MTX 0.01964 0.40484 None
3 1DQX BMP 0.03426 0.40008 1.27119
4 3PE2 E1B 0.01134 0.44865 2.11864
5 1YKF NAP 0.01939 0.42232 2.11864
6 1GR0 NAD 0.04414 0.40452 2.11864
7 1KYZ SAH 0.02592 0.40202 2.11864
8 1AE1 NAP 0.02145 0.4238 2.54237
9 2AE2 PTO 0.04952 0.40903 2.54237
10 2AE2 NAP 0.04952 0.40903 2.54237
11 5LD5 NAD 0.02671 0.40729 2.54237
12 1N1G BCP 0.04423 0.40618 2.54237
13 3KB6 NAD 0.03866 0.40413 2.54237
14 1YJQ NAP 0.04996 0.40042 2.54237
15 4L2I NAD 0.01036 0.44997 2.9661
16 4L2I FAD 0.008078 0.44772 2.9661
17 3G5D 1N1 0.03149 0.42612 2.9661
18 2V3A FAD 0.03839 0.41168 2.9661
19 5DEY 59T 0.03443 0.41095 2.9661
20 3G6K POP 0.04637 0.40025 2.9661
21 5AA4 6X4 0.04108 0.40014 2.9661
22 4OR7 NAP 0.02775 0.41017 3.0303
23 1L7N ALF 0.00001463 0.5085 3.31754
24 1L7P SEP 0.0001435 0.45375 3.31754
25 1L7N AF3 0.0003222 0.43442 3.31754
26 2VPR TDC 0.01726 0.40284 3.38164
27 4ZEV M6P 0.001568 0.46016 3.38983
28 1H6C NDP 0.02064 0.4293 3.38983
29 3WBF API 0.01796 0.42685 3.38983
30 3WBF NAP 0.01498 0.42587 3.38983
31 4YNU LGC 0.04349 0.41693 3.38983
32 4YNU FAD 0.03868 0.41693 3.38983
33 3ZY6 GFB 0.02004 0.41332 3.38983
34 2D2I NAP 0.02632 0.40969 3.38983
35 3B20 NAD 0.02925 0.40815 3.38983
36 5F3I 5UJ 0.03306 0.40632 3.38983
37 5KY9 GDP 0.008477 0.42404 3.81356
38 5KY3 GFB 0.01785 0.41983 3.81356
39 5KY4 GDP 0.009757 0.41751 3.81356
40 4J75 TYM 0.02432 0.41352 3.81356
41 5KXQ GDP 0.01442 0.41062 3.81356
42 5UXH GFB 0.01995 0.40973 3.81356
43 1KYQ NAD 0.01847 0.40763 3.81356
44 5DN9 NAD 0.04366 0.40442 3.81356
45 3OCZ SRA 0.0001203 0.41234 4.19847
46 2RBK VN4 0.0003226 0.46163 4.23729
47 1K3T BRZ 0.013 0.43424 4.23729
48 1ME8 RVP 0.01569 0.42783 4.23729
49 4ZUL UN1 0.03341 0.41016 4.23729
50 2FHK MFN 0.02169 0.40999 4.23729
51 4KWD JF2 0.03155 0.40332 4.23729
52 1RHC F42 ACN 0.01672 0.42783 4.66102
53 4PXD 1AL 0.01409 0.41503 4.66102
54 4TXI FAD 0.0332 0.41207 4.66102
55 5I7A 68Q 0.02411 0.40887 4.66102
56 4JWH SAH 0.02512 0.40777 4.66102
57 2WDQ TEO 0.01522 0.40171 4.66102
58 1D1T NAD 0.02141 0.42304 5.08475
59 3OND ADN 0.04283 0.41878 5.08475
60 3L9W AMP 0.03225 0.41029 5.08475
61 3JSX FAD 0.03017 0.40182 5.08475
62 1RQL VSO 0.0003726 0.42775 5.50847
63 1U3U BNF 0.0427 0.41434 5.50847
64 1U3U NAD 0.0427 0.41434 5.50847
65 1O94 AMP 0.006432 0.43181 5.9322
66 1O97 FAD 0.0304 0.43012 5.9322
67 1O97 AMP 0.0304 0.43012 5.9322
68 2JAR UMP 0.0001394 0.52484 6
69 5M3E APR 0.03444 0.40355 6.06061
70 5A04 BGC 0.03387 0.42867 6.35593
71 5A04 NDP 0.0321 0.42867 6.35593
72 1T90 NAD 0.02288 0.41999 6.35593
73 1RF6 S3P 0.03186 0.40007 6.35593
74 1RF6 GPJ 0.03186 0.40007 6.35593
75 3L8G GMB 0.000007905 0.52118 6.41711
76 4JWJ SAH 0.02789 0.40253 6.43564
77 4RJK TDL 0.01241 0.42902 6.77966
78 4RJK TPP 0.01281 0.42725 6.77966
79 5VSM MET 0.01434 0.41713 6.77966
80 5VSM 5AD 0.01604 0.41478 6.77966
81 1VYP FMN 0.03376 0.40624 6.77966
82 1VYP TNF 0.03192 0.40624 6.77966
83 2FKA BEF 0.00003923 0.46554 6.97674
84 5MW4 5JU 0.01059 0.43967 7.20339
85 4II2 ATP 0.02548 0.40476 7.36196
86 3EF0 ALF 0.00002215 0.51591 7.62712
87 4JP3 CIT 0.007717 0.4208 7.62712
88 5AHO TLA 0.0001179 0.46508 8.05085
89 2GLX NDP 0.0129 0.4281 8.05085
90 3HAZ NAD 0.03352 0.40948 8.05085
91 1L5Y BEF 0.00001138 0.5655 8.3871
92 3QV1 NAD 0.03034 0.40881 8.53659
93 4D3F NAP 0.02749 0.40159 8.8983
94 5T67 JHZ 0.0265 0.42794 9.74576
95 4RQU NAD 0.03753 0.40425 9.74576
96 1V8B NAD 0.03865 0.41278 10.1695
97 2P69 PLP 0.00001357 0.52849 10.5932
98 5L95 AMP 0.02693 0.4 11.25
99 3A1C ACP 0.01199 0.42339 13.1356
100 2GJ3 FAD 0.009081 0.42917 13.3333
101 5G0H E1Z 0.01511 0.40481 14.4068
102 2V3B FAD 0.03241 0.41536 14.5455
103 3B1F NAD 0.01561 0.41766 14.8305
104 4L6C 0BT 0.0001331 0.53258 16.3366
105 1YNS HPO 0.0007574 0.46073 17.3729
106 4IF4 BEF 0.0004161 0.4417 19.2308
107 1TE2 PGA 0.00004121 0.52295 19.469
108 1Z4O GL1 0.0003981 0.50222 24.4344
109 1QH9 LAC 0.000000141 0.64099 37.5
Pocket No.: 2; Query (leader) PDB : 2YN4; Ligand: 39J; 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: 2yn4.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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