Receptor
PDB id Resolution Class Description Source Keywords
2XSV 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF L69A MUTANT ACINETOBACTER RADIORESISTEN CATECHOL 1,2 DIOXYGENASE ACINETOBACTER RADIORESISTENS OXIDOREDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHY, MASS SPECTROMETRY AND SINGLE MICROSPECTROPHOTOMETRY: A MULTIDISCIPLINARY CHARACTERIZATION OF CATECHOL 1,2 DIOXYGENASE. BIOCHIM.BIOPHYS.ACTA V.1814 817 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:1307;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+3...
PIE A:1308;
 Valid;
 none;
 submit data
836.061 C43 H80 O13 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XSU 1.6 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE A72G MUTANT OF ACINETOBACTER RADIORESISTENS CATECHOL 1,2 DIOXYGENASE ACINETOBACTER RADIORESISTENS OXIDOREDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHY, MASS SPECTROMETRY AND SINGLE MICROSPECTROPHOTOMETRY: A MULTIDISCIPLINARY CHARACTERIZATION OF CATECHOL 1,2 DIOXYGENASE. BIOCHIM.BIOPHYS.ACTA V.1814 817 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 2XSR - PIE C43 H80 O13 P CCCCCCCCCC....
2 2XSV - PIE C43 H80 O13 P CCCCCCCCCC....
3 2XSU - PIE C43 H80 O13 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 337 families.
1 2XSR - PIE C43 H80 O13 P CCCCCCCCCC....
2 2XSV - PIE C43 H80 O13 P CCCCCCCCCC....
3 2XSU - PIE C43 H80 O13 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: PIE; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 PIE 1 1
2 B7N 0.768293 0.94
3 D21 0.670886 0.784314
4 P3A 0.659091 0.823529
5 PII 0.658537 0.92
6 POV 0.655172 0.661017
7 LBN 0.655172 0.661017
8 L9R 0.655172 0.661017
9 LOP 0.647059 0.666667
10 6OU 0.647059 0.666667
11 L9Q 0.647059 0.666667
12 RXY 0.639535 0.666667
13 T7X 0.634409 0.94
14 PCW 0.625 0.645161
15 D3D 0.62069 0.788462
16 PGW 0.62069 0.788462
17 DR9 0.613636 0.788462
18 ZPE 0.613636 0.666667
19 PGV 0.613636 0.788462
20 P6L 0.606742 0.788462
21 OZ2 0.6 0.788462
22 P50 0.6 0.689655
23 CDL 0.597561 0.795918
24 GP7 0.591398 0.666667
25 PX2 0.589744 0.78
26 PX8 0.589744 0.78
27 PA8 0.576923 0.78
28 1O2 0.574468 0.703704
29 PG8 0.571429 0.803922
30 DLP 0.568421 0.661017
31 3TF 0.568421 0.703704
32 PIF 0.568182 0.901961
33 PSC 0.5625 0.645161
34 PIZ 0.56044 0.882353
35 3PH 0.556962 0.764706
36 LPP 0.556962 0.764706
37 6PH 0.556962 0.764706
38 F57 0.556962 0.764706
39 7PH 0.556962 0.764706
40 MC3 0.551724 0.644068
41 PCF 0.551724 0.644068
42 PC1 0.551724 0.644068
43 7P9 0.55 0.764706
44 52N 0.549451 0.901961
45 IP9 0.549451 0.882353
46 PIO 0.549451 0.901961
47 PTY 0.541176 0.65
48 3PE 0.541176 0.65
49 PEF 0.541176 0.65
50 8PE 0.541176 0.65
51 PEH 0.541176 0.65
52 PEV 0.541176 0.65
53 AGA 0.54023 0.803922
54 PEK 0.536842 0.666667
55 9PE 0.534884 0.65
56 CD4 0.529412 0.764706
57 1L2 0.529412 0.703704
58 6PL 0.522727 0.629032
59 PC7 0.522727 0.629032
60 HGP 0.522727 0.629032
61 PX4 0.522727 0.629032
62 HGX 0.522727 0.629032
63 LIO 0.522727 0.629032
64 PLD 0.522727 0.629032
65 EPH 0.519608 0.666667
66 PGT 0.517241 0.769231
67 PEE 0.517241 0.666667
68 LHG 0.517241 0.769231
69 TGL 0.513514 0.604167
70 PD7 0.5125 0.764706
71 P5S 0.505618 0.689655
72 GGD 0.504673 0.709091
73 M7U 0.5 0.764706
74 8SP 0.494382 0.689655
75 CN3 0.483871 0.764706
76 XP5 0.483146 0.629032
77 NKP 0.476744 0.75
78 DGG 0.474747 0.792453
79 44E 0.469136 0.764706
80 PCK 0.464646 0.6
81 CN6 0.462366 0.764706
82 PGK 0.459184 0.727273
83 42H 0.447917 0.650794
84 DGD 0.446602 0.690909
85 HXG 0.444444 0.629032
86 SQD 0.444444 0.676923
87 44G 0.438202 0.769231
88 BQ9 0.430108 0.6
89 PSF 0.428571 0.689655
90 S12 0.42268 0.689655
91 PGM 0.404494 0.784314
92 5P5 0.4 0.843137
93 PIB 0.4 0.843137
Similar Ligands (3D)
Ligand no: 1; Ligand: PIE; 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 : 2XSU; Ligand: PIE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2xsu.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 10.6796
2 6LM1 D10 10.6796
Pocket No.: 2; Query (leader) PDB : 2XSU; Ligand: PIE; 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: 2xsu.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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