Receptor
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
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 318 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 280 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 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: PIE; Similar ligands found: 85
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 L9R 0.655172 0.661017
7 POV 0.655172 0.661017
8 6OU 0.647059 0.666667
9 L9Q 0.647059 0.666667
10 LOP 0.647059 0.666667
11 T7X 0.634409 0.94
12 PCW 0.625 0.645161
13 PGW 0.62069 0.788462
14 D3D 0.62069 0.788462
15 DR9 0.613636 0.788462
16 ZPE 0.613636 0.666667
17 PGV 0.613636 0.788462
18 P6L 0.606742 0.788462
19 P50 0.6 0.689655
20 OZ2 0.6 0.788462
21 CDL 0.597561 0.795918
22 GP7 0.591398 0.666667
23 PX8 0.589744 0.78
24 PX2 0.589744 0.78
25 3PE 0.583333 0.666667
26 1O2 0.574468 0.703704
27 3TF 0.568421 0.703704
28 DLP 0.568421 0.661017
29 PIF 0.568182 0.901961
30 PSC 0.5625 0.645161
31 PIZ 0.56044 0.882353
32 LPP 0.556962 0.764706
33 F57 0.556962 0.764706
34 3PH 0.556962 0.764706
35 6PH 0.556962 0.764706
36 7PH 0.556962 0.764706
37 MC3 0.551724 0.644068
38 PC1 0.551724 0.644068
39 PCF 0.551724 0.644068
40 7P9 0.55 0.764706
41 52N 0.549451 0.901961
42 IP9 0.549451 0.882353
43 PIO 0.549451 0.901961
44 PEH 0.541176 0.65
45 PEV 0.541176 0.65
46 PTY 0.541176 0.65
47 PEF 0.541176 0.65
48 8PE 0.541176 0.65
49 AGA 0.54023 0.803922
50 PEK 0.536842 0.666667
51 9PE 0.534884 0.65
52 CD4 0.529412 0.764706
53 1L2 0.529412 0.703704
54 PLD 0.522727 0.629032
55 LIO 0.522727 0.629032
56 6PL 0.522727 0.629032
57 PC7 0.522727 0.629032
58 HGP 0.522727 0.629032
59 HGX 0.522727 0.629032
60 EPH 0.519608 0.666667
61 LHG 0.517241 0.769231
62 PEE 0.517241 0.666667
63 PGT 0.517241 0.769231
64 TGL 0.513514 0.604167
65 PD7 0.5125 0.764706
66 P5S 0.505618 0.689655
67 GGD 0.504673 0.709091
68 M7U 0.5 0.764706
69 CN3 0.483871 0.764706
70 XP5 0.483146 0.629032
71 NKP 0.476744 0.75
72 DGG 0.474747 0.792453
73 44E 0.469136 0.764706
74 PCK 0.464646 0.6
75 CN6 0.462366 0.764706
76 PGK 0.459184 0.727273
77 42H 0.447917 0.650794
78 DGD 0.446602 0.690909
79 SQD 0.444444 0.676923
80 44G 0.438202 0.769231
81 PSF 0.428571 0.689655
82 S12 0.42268 0.689655
83 PGM 0.404494 0.784314
84 PIB 0.4 0.843137
85 5P5 0.4 0.843137
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2xsu.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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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