Receptor
PDB id Resolution Class Description Source Keywords
1DLQ 2.3 Å EC: 1.13.11.1 STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER SP. INHIBITED BY BOUND MERCURY ACINETOBACTER SP. METALLOPROTEIN DIOXYGENASE MERCURY AROMATIC COMPOUND DEGRMIXED ALPHA/BETA STRUCTURE OXIDOREDUCTASE
Ref.: THE 1.8 A CRYSTAL STRUCTURE OF CATECHOL 1,2-DIOXYGE REVEALS A NOVEL HYDROPHOBIC HELICAL ZIPPER AS A SUB LINKER. STRUCTURE FOLD.DES. V. 8 429 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:400;
B:400;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
LIO A:1999;
B:999;
 Valid;
Valid;
 none;
none;
 submit data
636.861 C33 H67 N O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DMH 1.7 Å EC: 1.13.11.1 STRUCTURE OF CATECHOL 1,2-DIOXYGENASE FROM ACINETOBACTER SP. BOUND 4-METHYLCATECHOL ACINETOBACTER SP. DIOXYGENASE AROMATIC HYDROCARBON DEGRADATION ALPHA/BETA FOMETALLOENZYME SUBSTRATE OXIDOREDUCTASE
Ref.: THE 1.8 A CRYSTAL STRUCTURE OF CATECHOL 1,2-DIOXYGE REVEALS A NOVEL HYDROPHOBIC HELICAL ZIPPER AS A SUB LINKER. STRUCTURE FOLD.DES. V. 8 429 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DMH - LIO C33 H67 N O8 P CCCCCCCCCC....
2 1DLQ - LIO C33 H67 N O8 P CCCCCCCCCC....
3 1DLT - LIO C33 H67 N O8 P CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DMH - LIO C33 H67 N O8 P CCCCCCCCCC....
2 1DLQ - LIO C33 H67 N O8 P CCCCCCCCCC....
3 1DLT - LIO C33 H67 N O8 P CCCCCCCCCC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 1DMH - LIO C33 H67 N O8 P CCCCCCCCCC....
2 1DLQ - LIO C33 H67 N O8 P CCCCCCCCCC....
3 1DLT - LIO C33 H67 N O8 P CCCCCCCCCC....
4 2XSR - PIE C43 H80 O13 P CCCCCCCCCC....
5 2XSV - PIE C43 H80 O13 P CCCCCCCCCC....
6 2XSU - PIE C43 H80 O13 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LIO; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 PC7 1 1
2 HGP 1 1
3 6PL 1 1
4 LIO 1 1
5 HGX 1 1
6 PX4 1 1
7 PLD 1 1
8 XP5 0.935484 1
9 HXG 0.873016 1
10 PCW 0.871429 0.981481
11 PCK 0.847222 0.946429
12 3PE 0.80303 0.793103
13 PEV 0.80303 0.793103
14 8PE 0.80303 0.793103
15 PEF 0.80303 0.793103
16 PEH 0.80303 0.793103
17 PTY 0.80303 0.793103
18 PSC 0.792208 0.981481
19 9PE 0.791045 0.793103
20 PEE 0.764706 0.810345
21 CD4 0.735294 0.727273
22 PC1 0.732394 0.924528
23 MC3 0.732394 0.924528
24 PCF 0.732394 0.924528
25 PGT 0.714286 0.701754
26 LHG 0.714286 0.701754
27 6OU 0.706667 0.779661
28 L9Q 0.706667 0.779661
29 LOP 0.706667 0.779661
30 RXY 0.697368 0.779661
31 P5S 0.694444 0.745763
32 K6G 0.685714 0.963636
33 LP3 0.685714 0.963636
34 LPC 0.685714 0.963636
35 LAP 0.685714 0.963636
36 F57 0.681818 0.727273
37 7PH 0.681818 0.727273
38 6PH 0.681818 0.727273
39 LPP 0.681818 0.727273
40 3PH 0.681818 0.727273
41 8SP 0.680556 0.745763
42 7P9 0.671642 0.727273
43 PX2 0.671642 0.773585
44 PX8 0.671642 0.773585
45 ZPE 0.666667 0.779661
46 CN3 0.657895 0.727273
47 PA8 0.656716 0.773585
48 LBN 0.65 0.907407
49 L9R 0.65 0.907407
50 POV 0.65 0.907407
51 GP7 0.638554 0.779661
52 PEK 0.634146 0.779661
53 PGW 0.632911 0.689655
54 D3D 0.632911 0.689655
55 PII 0.631579 0.655738
56 CN6 0.631579 0.727273
57 PD7 0.626866 0.727273
58 DR9 0.625 0.689655
59 PGV 0.625 0.689655
60 P6L 0.617284 0.689655
61 PGK 0.617284 0.666667
62 PIF 0.615385 0.645161
63 44G 0.611111 0.701754
64 P50 0.609756 0.745763
65 OZ2 0.609756 0.689655
66 CDL 0.608108 0.722222
67 42H 0.607595 0.946429
68 PIZ 0.604938 0.655738
69 M7U 0.6 0.727273
70 D21 0.6 0.714286
71 DGG 0.595238 0.666667
72 PSF 0.594595 0.745763
73 43Y 0.594203 0.962264
74 52N 0.592593 0.645161
75 PIO 0.592593 0.645161
76 IP9 0.592593 0.655738
77 PG8 0.578947 0.701754
78 DLP 0.574713 0.907407
79 44E 0.573529 0.727273
80 B7N 0.564706 0.645161
81 8ND 0.56338 0.614035
82 PC5 0.56 0.824561
83 PDK 0.55914 0.777778
84 AGA 0.544304 0.701754
85 EPH 0.537634 0.779661
86 LPX 0.533333 0.775862
87 3PC 0.531646 0.90566
88 PIE 0.522727 0.629032
89 P3A 0.505618 0.689655
90 T7X 0.505376 0.645161
91 PQJ 0.477612 0.886792
92 OPC 0.472527 0.963636
93 LPE 0.467532 0.909091
94 NKO 0.452055 0.696429
95 NKN 0.452055 0.696429
96 CN5 0.451219 0.745455
97 SPU 0.445783 0.803279
98 3XU 0.44086 0.809524
99 OCB 0.438356 0.796296
100 S12 0.41573 0.716667
101 I35 0.409639 0.606557
102 NKP 0.402439 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: LIO; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DMH; Ligand: LIO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1dmh.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DMH; Ligand: LIO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1dmh.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DMH; Ligand: MCT; 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: 1dmh.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1DMH; Ligand: MCT; 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: 1dmh.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback