Receptor
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
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...
MCT A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
124.137 C7 H8 O2 Cc1cc...
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 187 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
Ligand no: 1; Ligand: LIO; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 HGP 1 1
2 PC7 1 1
3 6PL 1 1
4 HGX 1 1
5 LIO 1 1
6 PLD 1 1
7 XP5 0.935484 1
8 PCW 0.871429 0.981481
9 PCK 0.847222 0.946429
10 8PE 0.80303 0.793103
11 PEH 0.80303 0.793103
12 PEF 0.80303 0.793103
13 PTY 0.80303 0.793103
14 PEV 0.80303 0.793103
15 PSC 0.792208 0.981481
16 9PE 0.791045 0.793103
17 PEE 0.764706 0.810345
18 CD4 0.735294 0.727273
19 MC3 0.732394 0.924528
20 PC1 0.732394 0.924528
21 PCF 0.732394 0.924528
22 LHG 0.714286 0.701754
23 PGT 0.714286 0.701754
24 6OU 0.706667 0.779661
25 L9Q 0.706667 0.779661
26 LOP 0.706667 0.779661
27 P5S 0.694444 0.745763
28 LPC 0.685714 0.963636
29 LP3 0.685714 0.963636
30 LAP 0.685714 0.963636
31 3PH 0.681818 0.727273
32 7PH 0.681818 0.727273
33 LPP 0.681818 0.727273
34 F57 0.681818 0.727273
35 6PH 0.681818 0.727273
36 7P9 0.671642 0.727273
37 PX2 0.671642 0.773585
38 PX8 0.671642 0.773585
39 ZPE 0.666667 0.779661
40 CN3 0.657895 0.727273
41 POV 0.65 0.907407
42 L9R 0.65 0.907407
43 GP7 0.638554 0.779661
44 PEK 0.634146 0.779661
45 D3D 0.632911 0.689655
46 PGW 0.632911 0.689655
47 PII 0.631579 0.655738
48 CN6 0.631579 0.727273
49 PD7 0.626866 0.727273
50 DR9 0.625 0.689655
51 PGV 0.625 0.689655
52 P6L 0.617284 0.689655
53 PGK 0.617284 0.666667
54 PIF 0.615385 0.645161
55 44G 0.611111 0.701754
56 OZ2 0.609756 0.689655
57 P50 0.609756 0.745763
58 CDL 0.608108 0.722222
59 42H 0.607595 0.946429
60 PIZ 0.604938 0.655738
61 D21 0.6 0.714286
62 M7U 0.6 0.727273
63 DGG 0.595238 0.666667
64 PSF 0.594595 0.745763
65 43Y 0.594203 0.962264
66 52N 0.592593 0.645161
67 IP9 0.592593 0.655738
68 PIO 0.592593 0.645161
69 3PE 0.592105 0.754386
70 DLP 0.574713 0.907407
71 44E 0.573529 0.727273
72 B7N 0.564706 0.645161
73 8ND 0.56338 0.614035
74 PC5 0.56 0.824561
75 PDK 0.55914 0.777778
76 AGA 0.544304 0.701754
77 EPH 0.537634 0.779661
78 3PC 0.531646 0.90566
79 PIE 0.522727 0.629032
80 P3A 0.505618 0.689655
81 T7X 0.505376 0.645161
82 OPC 0.472527 0.963636
83 LPE 0.467532 0.909091
84 NKN 0.452055 0.696429
85 NKO 0.452055 0.696429
86 CN5 0.451219 0.745455
87 SPU 0.445783 0.803279
88 3XU 0.44086 0.809524
89 OCB 0.438356 0.796296
90 S12 0.41573 0.716667
91 NKP 0.402439 0.684211
Ligand no: 2; Ligand: MCT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MCT 1 1
2 2AC 0.482759 0.615385
3 HT4 0.482759 0.727273
4 IPB 0.4375 0.7
5 54G 0.424242 0.695652
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
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