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 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....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 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 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: PIE; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 PIE 1 1
2 B7N 0.768293 0.94
3 P3A 0.659091 0.823529
4 PII 0.658537 0.92
5 L9R 0.655172 0.661017
6 LOP 0.647059 0.666667
7 L9Q 0.647059 0.666667
8 T7X 0.634409 0.94
9 PCW 0.625 0.645161
10 PGW 0.62069 0.788462
11 DR9 0.613636 0.788462
12 PGV 0.613636 0.788462
13 ZPE 0.613636 0.666667
14 P6L 0.606742 0.788462
15 OZ2 0.6 0.788462
16 CDL 0.597561 0.795918
17 GP7 0.591398 0.666667
18 PX2 0.589744 0.78
19 3PE 0.583333 0.666667
20 1O2 0.574468 0.703704
21 3TF 0.568421 0.703704
22 DLP 0.568421 0.661017
23 PIF 0.568182 0.901961
24 PSC 0.5625 0.645161
25 PIZ 0.56044 0.882353
26 3PH 0.556962 0.764706
27 LPP 0.556962 0.764706
28 7PH 0.556962 0.764706
29 6PH 0.556962 0.764706
30 PCF 0.551724 0.644068
31 PC1 0.551724 0.644068
32 MC3 0.551724 0.644068
33 7P9 0.55 0.764706
34 IP9 0.549451 0.882353
35 PIO 0.549451 0.901961
36 52N 0.549451 0.901961
37 PEH 0.541176 0.65
38 PEV 0.541176 0.65
39 PTY 0.541176 0.65
40 8PE 0.541176 0.65
41 PEF 0.541176 0.65
42 AGA 0.54023 0.803922
43 PEK 0.536842 0.666667
44 9PE 0.534884 0.65
45 1L2 0.529412 0.703704
46 CD4 0.529412 0.764706
47 PC7 0.522727 0.629032
48 PLD 0.522727 0.629032
49 6PL 0.522727 0.629032
50 HGP 0.522727 0.629032
51 LIO 0.522727 0.629032
52 HGX 0.522727 0.629032
53 EPH 0.519608 0.666667
54 LHG 0.517241 0.769231
55 PGT 0.517241 0.769231
56 PEE 0.517241 0.666667
57 TGL 0.513514 0.604167
58 PD7 0.5125 0.764706
59 P5S 0.505618 0.689655
60 GGD 0.504673 0.709091
61 M7U 0.5 0.764706
62 CN3 0.483871 0.764706
63 XP5 0.483146 0.629032
64 NKP 0.476744 0.75
65 DGG 0.474747 0.792453
66 44E 0.469136 0.764706
67 PCK 0.464646 0.6
68 CN6 0.462366 0.764706
69 PGK 0.459184 0.727273
70 42H 0.447917 0.650794
71 DGD 0.446602 0.690909
72 SQD 0.444444 0.676923
73 44G 0.438202 0.769231
74 PSF 0.428571 0.689655
75 S12 0.42268 0.689655
76 PGM 0.404494 0.784314
77 5P5 0.4 0.843137
78 PIB 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: 49
This union binding pocket(no: 1) in the query (biounit: 2xsu.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LWU 20U 0.001247 0.45982 None
2 1ULE GLA GAL NAG 0.01157 0.43343 1.33333
3 3S9K CIT 0.008561 0.47059 1.69492
4 3TDC 0EU 0.000002148 0.63668 1.92308
5 1O9U ADZ 0.01166 0.44025 1.92308
6 3A1I UNU 0.005774 0.41453 1.92308
7 1RL4 BL5 0.02056 0.44162 2.12766
8 1NF8 BOG 0.03072 0.41682 2.41546
9 3LTW HLZ 0.01204 0.42053 2.85714
10 3QV9 QV7 0.00166 0.45375 2.88462
11 4RJK PYR 0.04504 0.40373 2.88462
12 2C5S AMP 0.01495 0.40181 2.88462
13 1V6A TRE 0.02201 0.40345 3.20513
14 3I6B KDO 0.02091 0.41658 3.33333
15 1QO0 BMD 0.002713 0.45051 3.57143
16 2Y7P SAL 0.000111 0.49837 3.66972
17 1RZM E4P 0.02582 0.41027 4.16667
18 2QCX PF1 0.0261 0.4001 4.18251
19 1M5B BN1 0.001836 0.41466 4.56274
20 1TV5 N8E 0.01542 0.42359 4.80769
21 1C1L GAL BGC 0.02355 0.4122 5.10949
22 1G8S MET 0.01687 0.41372 5.21739
23 3R9V DXC 0.02691 0.40107 5.24476
24 2IYG FMN 0.007805 0.40497 5.64516
25 1YOA FMN 0.001217 0.5126 5.76923
26 3MAG 3MA 0.02542 0.42962 5.76923
27 3PLN U5P 0.01862 0.40209 5.76923
28 2C7G ODP 0.003361 0.40448 6.41026
29 3IIS PID 0.0004473 0.44327 6.62252
30 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004094 0.47299 6.80272
31 1XM4 PIL 0.02119 0.40437 7.05128
32 1XMU ROF 0.02117 0.40088 7.05128
33 3KP6 SAL 0.04851 0.41288 7.28477
34 3KJQ B94 0.002203 0.42669 7.36842
35 1LNX URI 0.005038 0.42675 7.40741
36 1I0Z OXM 0.01255 0.43859 7.69231
37 3RV5 DXC 0.01841 0.41847 7.86517
38 2V5E SCR 0.0002981 0.53422 7.92079
39 2Y69 CHD 0.02581 0.41528 7.93651
40 1GEG GLC 0.02379 0.45092 9.375
41 2VWA PTY 0.009775 0.43762 10.8911
42 4F8L GAL 0.03619 0.42878 10.8974
43 4F4S EFO 0.0008475 0.46023 11.8421
44 3ZPG 5GP 0.0005411 0.50938 12.8205
45 3F8C HT1 0.0006017 0.47342 13.4921
46 4I67 G G G RPC 0.01063 0.42319 17.2414
47 1SS4 GSH 0.002168 0.49997 21.5686
48 3I51 6PL 0.00007312 0.45728 43.3333
49 1TMX HGX 0.0000292 0.50909 43.3447
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