Receptor
PDB id Resolution Class Description Source Keywords
1KND 1.9 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE C WITH CATECHOL UNDER ANAEROBIC CONDITION BURKHOLDERIA XENOVORANS DIOXYGENASE 23-DIHYDROXYBIPHENYL CATECHOL OXIDOREDUCTASE
Ref.: MOLECULAR BASIS FOR THE STABILIZATION AND INHIBITIO 3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE BY T-BUTANOL. J.BIOL.CHEM. V. 273 34887 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAQ A:301;
Valid;
none;
submit data
110.111 C6 H6 O2 c1ccc...
FE2 A:500;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
TBU A:600;
A:601;
Valid;
Valid;
none;
none;
submit data
74.122 C4 H10 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LGT 1.7 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE ( COMPLEXED WITH 2'-CL DIHYDROXYBIPHENYL (DHB) BURKHOLDERIA XENOVORANS EXTRADIOL DIOXYGENASE 23-DIHYDROXYBIPHENYL NON-HEME IRONANAEROBIC PCB BIODEGRADATION OXIDOREDUCTASE
Ref.: IDENTIFICATION AND ANALYSIS OF A BOTTLENECK IN PCB BIODEGRADATION NAT.STRUCT.BIOL. V. 12 934 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
8 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
9 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
10 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
11 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1HAN - TBU C4 H10 O CC(C)(C)O
5 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
6 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
7 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
8 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
9 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
10 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
11 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAQ; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CAQ 1 1
2 2AF 0.526316 0.6
3 2CH 0.5 0.619048
4 HTS 0.5 0.714286
5 5VL 0.5 0.75
6 6X8 0.5 0.619048
7 JZ0 0.5 0.722222
8 2BR 0.5 0.619048
9 FP2 0.5 0.619048
10 PYG 0.421053 0.85
11 0R0 0.416667 0.619048
12 NK 0.416667 0.736842
13 JZ1 0.416667 0.619048
14 JZ3 0.416667 0.75
15 IP0 0.416667 0.65
16 SAL 0.4 0.681818
Ligand no: 2; Ligand: TBU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TBU 1 1
2 CNH 0.416667 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found: 82
This union binding pocket(no: 1) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SJW NGV 0.0002808 0.44671 1.38889
2 3NKT 1HN 0.003994 0.43344 1.6835
3 1J2Z SOG 0.0004205 0.42525 1.85185
4 5T63 ALA ALA ALA ALA 0.00000605 0.55884 2.0202
5 4GZP G39 0.000388 0.43742 2.0202
6 2WA4 069 0.04564 0.42088 2.0202
7 4G1V FAD 0.000000002243 0.40381 2.0202
8 1VL8 NAP 0.01064 0.40446 2.24719
9 2AHR NAP 0.01664 0.40172 2.3166
10 2Z5Y HRM 0.0002622 0.47088 2.6936
11 1Y42 TYR 0.02678 0.44348 2.6936
12 2PP3 LGT 0.004812 0.4291 2.6936
13 3OYZ ACO 0.004988 0.40835 2.6936
14 2ZO9 MLI 0.00329 0.47732 2.91971
15 1TV5 ORO 0.005556 0.45433 2.93454
16 1TV5 FMN 0.00133 0.41699 2.93454
17 1TV5 A26 0.03708 0.40572 2.93454
18 2BJF DXC 0.00007489 0.45388 3.0303
19 1V6A TRE 0.0162 0.45939 3.367
20 2YP9 SIA CMO 0.006752 0.45057 3.367
21 2C5S AMP 0.01646 0.44994 3.367
22 1JQ5 NAD 0.000000000000338 0.4493 3.367
23 1EJE FMN 0.02381 0.42166 3.64583
24 1Q11 TYE 0.02438 0.44557 3.7037
25 2PR5 FMN 0.03683 0.4134 3.78788
26 1FNZ A2G 0.003823 0.44582 3.79747
27 3I3X U22 0.0009795 0.40146 3.861
28 2E1A MSE 0.0345 0.43387 4
29 2IYG FMN 0.01543 0.44333 4.03226
30 2C9O ADP 0.00000006263 0.46864 4.0404
31 2NSJ C2R 0.00000000322 0.48965 4.14201
32 1RZM PEP 0.03026 0.44074 4.3771
33 4JTA NAP 0.000008676 0.42036 4.3771
34 3I8P 840 0.03606 0.41948 4.3771
35 3WAS BGC BMA 0.008027 0.41066 4.3771
36 1N9L FMN 0.03905 0.41228 4.58716
37 1FRW GTP 0.000002915 0.4148 4.63918
38 1EYE PMM 0.01632 0.44219 4.64286
39 1QD0 RR6 0.03166 0.4285 4.6875
40 2WLT ASP 0.003347 0.43101 4.7138
41 4PNI KQQ 0.01104 0.42184 4.7138
42 1SAY PYR 0.00000000004472 0.42238 5.05051
43 1VKO NAD 0.00002296 0.41537 5.05051
44 3RF4 FUN 0.03372 0.43832 5.17241
45 1W31 SHO 0.00000003621 0.51482 5.38721
46 2P8B NSK 0.00000000000006983 0.45951 5.38721
47 3AIQ HBO 0.00001048 0.47044 5.72391
48 1YBQ BDH 0.0004123 0.44657 5.72391
49 1ONX ASP 0.002152 0.44349 5.72391
50 1L8N GCW 0.04362 0.40057 5.72391
51 2RHQ GAX 0.04159 0.40367 5.78231
52 5D6C 57S 0.002321 0.53757 5.80357
53 1C1L GAL BGC 0.04397 0.44563 5.83942
54 1V7R CIT 0.01726 0.48854 5.91398
55 1UGX GAL MGC 0.0005011 0.46074 6.01504
56 3PHQ KDO 0.0007682 0.59699 6.30631
57 4RJK PYR 0.01233 0.5064 6.39731
58 1AL8 FMN 0.0001498 0.42703 6.39731
59 1D7O NAD 0.000007076 0.40785 6.39731
60 1D7O TCL 0.000007076 0.40785 6.39731
61 1AL8 DHP 0.0001202 0.40699 6.39731
62 3OCZ SRA 0.01552 0.43283 6.48855
63 1PJ6 FOL 0.0003281 0.43046 6.73401
64 3QV9 QV7 0.01114 0.46794 7.40741
65 2BMK PDD 0.01275 0.4729 7.9646
66 3GX0 GDS 0.04828 0.40572 8.37209
67 3WSJ MK1 0.001361 0.40542 8.62069
68 3TI8 LNV 0.0005832 0.43203 8.75421
69 3O9P MHI 0.00003265 0.41758 8.75421
70 4Q3S X7A 0.004831 0.42904 9.09091
71 1GXU 2HP 0.000003289 0.56952 10.989
72 1O9U ADZ 0.03543 0.46235 11.7845
73 3S9K CIT 0.009916 0.50938 13.5593
74 1JQN DCO 0.0009058 0.44048 14.4781
75 4IEN GDP 0.005481 0.42327 14.7239
76 4IEN COA 0.004384 0.41967 14.7239
77 3DGB MUC 0.0000000007964 0.50191 15.1515
78 1RSD PSB 0.000000000007739 0.4535 16.5289
79 2FYU FDN 0.01354 0.43227 17.284
80 1P1M MET 0.006512 0.43647 25.9259
81 1F1V DHY 0.0000002781 0.68602 32.6599
82 2WL9 MBD 0.0115 0.42114 48.8215
Pocket No.: 2; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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