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 177 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: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 LIO 1 1
2 HGX 1 1
3 HGP 1 1
4 6PL 1 1
5 PC7 1 1
6 PLD 1 1
7 XP5 0.935484 1
8 PCW 0.871429 0.981481
9 PCK 0.847222 0.946429
10 PTY 0.80303 0.793103
11 PEH 0.80303 0.793103
12 8PE 0.80303 0.793103
13 PEV 0.80303 0.793103
14 PEF 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 PC1 0.732394 0.924528
20 PCF 0.732394 0.924528
21 MC3 0.732394 0.924528
22 PGT 0.714286 0.701754
23 LHG 0.714286 0.701754
24 LOP 0.706667 0.779661
25 L9Q 0.706667 0.779661
26 P5S 0.694444 0.745763
27 LAP 0.685714 0.963636
28 LPC 0.685714 0.963636
29 LP3 0.685714 0.963636
30 3PH 0.681818 0.727273
31 6PH 0.681818 0.727273
32 7PH 0.681818 0.727273
33 LPP 0.681818 0.727273
34 7P9 0.671642 0.727273
35 PX2 0.671642 0.773585
36 ZPE 0.666667 0.779661
37 CN3 0.657895 0.727273
38 L9R 0.65 0.907407
39 GP7 0.638554 0.779661
40 PEK 0.634146 0.779661
41 PGW 0.632911 0.689655
42 PII 0.631579 0.655738
43 CN6 0.631579 0.727273
44 PD7 0.626866 0.727273
45 DR9 0.625 0.689655
46 PGV 0.625 0.689655
47 P6L 0.617284 0.689655
48 PGK 0.617284 0.666667
49 PIF 0.615385 0.645161
50 44G 0.611111 0.701754
51 OZ2 0.609756 0.689655
52 CDL 0.608108 0.722222
53 42H 0.607595 0.946429
54 PIZ 0.604938 0.655738
55 M7U 0.6 0.727273
56 DGG 0.595238 0.666667
57 PSF 0.594595 0.745763
58 PIO 0.592593 0.645161
59 52N 0.592593 0.645161
60 IP9 0.592593 0.655738
61 3PE 0.592105 0.754386
62 DLP 0.574713 0.907407
63 44E 0.573529 0.727273
64 B7N 0.564706 0.645161
65 8ND 0.56338 0.614035
66 PC5 0.56 0.824561
67 PDK 0.55914 0.777778
68 AGA 0.544304 0.701754
69 EPH 0.537634 0.779661
70 3PC 0.531646 0.90566
71 PIE 0.522727 0.629032
72 P3A 0.505618 0.689655
73 T7X 0.505376 0.645161
74 OPC 0.472527 0.963636
75 LPE 0.467532 0.909091
76 NKN 0.452055 0.696429
77 CN5 0.451219 0.745455
78 SPU 0.445783 0.803279
79 3XU 0.44086 0.809524
80 OCB 0.438356 0.796296
81 S12 0.41573 0.716667
82 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: 27
This union binding pocket(no: 1) in the query (biounit: 1dmh.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4INW 1EY 0.01937 0.40921 None
2 2JHP GUN 0.04107 0.42006 1.92926
3 4MGA 27L 0.02199 0.43788 2.35294
4 4RW3 SHV 0.03143 0.44131 2.64901
5 4V3I ASP LEU THR ARG PRO 0.02393 0.43181 2.72374
6 5AHS COA 0.03011 0.4061 2.89389
7 3SP6 IL2 0.009603 0.42053 3.15789
8 1A05 IPM 0.02703 0.4251 3.21543
9 3U6B GDP 0.04778 0.40583 4.18006
10 3B6C SDN 0.002585 0.4793 4.2735
11 1TV5 N8E 0.01866 0.44239 4.50161
12 1HG4 LPP 0.003859 0.41734 5.01792
13 4OAS 2SW 0.00648 0.43954 5.20833
14 3IX9 MTX 0.03378 0.40685 5.26316
15 5V4R MGT 0.03657 0.41619 5.55556
16 4LWU 20U 0.004005 0.44997 5.88235
17 5J32 IPM 0.03646 0.41788 6.43087
18 4XNV BUR 0.04016 0.40954 6.75241
19 1NHZ 486 0.01294 0.41139 6.78571
20 1M2Z BOG 0.001332 0.52907 7.393
21 1DQE BOM 0.01088 0.41487 8.0292
22 1OW4 2AN 0.03823 0.40406 8.52713
23 1DKF BMS 0.01012 0.41045 9.87124
24 1T0S BML 0.04271 0.40689 10.4651
25 3P2H NOO 0.01473 0.41493 20.8955
26 1N13 AG2 0.04048 0.41455 25
27 1TMX HGX 0.00000007095 0.64538 45.3925
Pocket No.: 2; Query (leader) PDB : 1DMH; Ligand: LIO; 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: 1dmh.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DMH; Ligand: MCT; Similar sites found: 26
This union binding pocket(no: 3) in the query (biounit: 1dmh.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YY7 NAD 0.03472 0.40444 1.92926
2 1HSR BHO 0.00613 0.42699 2.2508
3 3NT6 FAD 0.01846 0.4263 2.57235
4 4B98 PXG 0.01761 0.40216 3.21543
5 4PIV NDP 0.04022 0.40106 3.21543
6 2O4C NAD 0.0413 0.40045 3.21543
7 3ICT FAD 0.0186 0.42515 4.18006
8 2VCH UDP 0.03208 0.40268 4.18006
9 3UYK 0CX 0.03298 0.40988 4.50161
10 4RIF 3R2 0.03342 0.40048 4.50161
11 4QM9 CYS 0.001609 0.44943 4.62428
12 4E3Q PMP 0.007365 0.40253 5.14469
13 5JCA FAD 0.0125 0.43912 5.46624
14 1Z6Z NAP 0.03141 0.40439 6.38298
15 3LKF PC 0.01065 0.42164 7.35786
16 1NFQ NAI 0.02148 0.41655 7.69231
17 4BV6 FAD 0.02792 0.41938 7.71704
18 1TDF FAD 0.02856 0.42296 8.68167
19 2F5Z FAD 0.03709 0.41435 9.375
20 4RVU NDP 0.0367 0.40638 9.6463
21 4W6Z 8ID 0.04827 0.40101 9.96785
22 3TN7 NJP 0.01949 0.41761 11.284
23 4MKG AP5 0.02777 0.41679 11.9816
24 4WN5 MVC 0.01711 0.40808 25.2174
25 1EOC 4NC 0.000001611 0.56674 39.7129
26 1TMX BEZ 0.0000003378 0.61547 45.3925
Pocket No.: 4; Query (leader) PDB : 1DMH; Ligand: MCT; 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: 1dmh.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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