-->
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: 142
This union binding pocket(no: 1) in the query (biounit: 2xsu.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWU 20U None
2 4WG0 CHD None
3 1UO4 PIH None
4 5OLK DTP 1.60256
5 1ZED PNP 1.60256
6 5I8F ML1 1.81818
7 3TDC 0EU 1.92308
8 3X01 AMP 1.92308
9 2JHP GUN 1.92308
10 4XNV BUR 1.92308
11 6BR9 PGV 1.92308
12 6CB2 OLC 2.04778
13 1RL4 BL5 2.12766
14 1FX8 BOG 2.13523
15 6CGN DA 2.24359
16 4TQ3 GPP 2.31023
17 4V3I ASP LEU THR ARG PRO 2.33463
18 6BVK EAV 2.39521
19 6BVM EBV 2.39521
20 6BVI EC4 2.39521
21 6BVL EBY 2.39521
22 5C1M OLC 2.4
23 5C1M CLR 2.4
24 1NF8 BOG 2.41546
25 6BMS POV 2.5641
26 4RW3 TDA 2.64901
27 4RW3 SHV 2.64901
28 2GWH PCI 2.68456
29 1ZPD CIT 2.88462
30 3G58 988 2.88462
31 2BCG GER 2.91262
32 3O01 DXC 2.92208
33 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
34 2WOR 2AN 3
35 5V4R MGT 3.08642
36 1NU4 MLA 3.09278
37 2YLD CMO 3.14961
38 3E70 GDP 3.20513
39 2HHP FLC 3.20513
40 5TVI O8N 3.26087
41 5TVI MYR 3.26087
42 3I6B KDO 3.33333
43 4WGF HX2 3.41463
44 3ZUY TCH 3.52564
45 5H9Y BGC BGC BGC BGC BGC 3.52564
46 4IA6 EIC 3.52564
47 3HP9 CF1 3.84615
48 4I90 CHT 3.84615
49 3KO0 TFP 3.9604
50 1WMA AB3 3.98551
51 4NB5 2JT 4.09357
52 5IM3 DTP 4.16667
53 5AZC PGT 4.33333
54 1N8V BDD 4.46429
55 1I0B PEL 4.48718
56 4O4Z N2O 4.54545
57 4MGA 27L 4.70588
58 1R6N 434 4.73934
59 2BJ4 OHT 4.7619
60 4TV1 36M 4.78088
61 4MRP GSH 4.80769
62 1TV5 N8E 4.80769
63 4NTO 1PW 4.83092
64 5W7B MYR 4.96454
65 2GBB CIT 5.12821
66 5UGW GSH 5.14286
67 6BR8 6OU 5.15873
68 6BR8 PGV 5.15873
69 3R9V DXC 5.24476
70 4ZBR DIF 5.44872
71 4ZBR NPS 5.44872
72 2GRU EXO 5.44872
73 2W3L DRO 5.55556
74 2BHW NEX 5.60345
75 4RYV ZEA 5.76923
76 5CHR 4NC 5.83942
77 5NTP 98E 5.88235
78 3L1N PLM 6.70103
79 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.80272
80 3AQT RCO 6.93878
81 4V1F BQ1 6.97674
82 4G86 BNT 7.04225
83 1XMY ROL 7.05128
84 1XM4 PIL 7.05128
85 1XMU ROF 7.05128
86 3KP6 SAL 7.28477
87 4V2O CLQ 7.31707
88 5V3Y 5V8 7.34266
89 4YSX E23 7.37179
90 3SQP 3J8 7.37179
91 3KPE TM3 7.69231
92 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 7.82609
93 3RV5 DXC 7.86517
94 2Y69 CHD 7.93651
95 6DIO CIT 8.01282
96 5EY0 GTP 8.0292
97 1DTL BEP 8.07453
98 1XVB 3BR 8.33333
99 3B6C SDN 8.54701
100 1XQP 8HG 8.59375
101 5OSW AE4 8.65385
102 5OSW DIU 8.65385
103 2ALG DAO 8.69565
104 1GEG GLC 9.375
105 5M37 9SZ 9.56522
106 5M36 9SZ 9.60699
107 1M2Z BOG 9.72763
108 4HBM 0Y7 10
109 5N1X 8HH 10.1695
110 3NIP 16D 10.5769
111 5Z84 CHD 10.7143
112 5ZCO CHD 10.7143
113 5W97 CHD 10.7143
114 2DYS PGV 10.7143
115 1S8G DAO 10.7438
116 2VWA PTY 10.8911
117 2HPL ASP ASP LEU TYR GLY 11
118 4OGN 2U5 11.4286
119 4F4S EFO 11.8421
120 4OAS 2SW 12.5
121 3N7S 3N7 12.5
122 5LX9 OLB 12.8205
123 6B21 C9V 13.141
124 6CS8 F9Y 13.4615
125 3F8C HT1 13.4921
126 4OGQ 7PH 14.375
127 4OGQ 1O2 14.375
128 4OGQ 2WD 14.375
129 4OGQ UMQ 14.375
130 4OGQ SQD 14.375
131 5LWY OLB 14.7436
132 5OCA 9QZ 15.2074
133 5NNT DPV 16.2162
134 6GMN F4E 16.3462
135 4I67 G G G RPC 17.2414
136 5C9J DAO 18.1818
137 4RJD TFP 18.1818
138 4ZGM 32M 25.8065
139 5MWE TCE 32.0988
140 5UNJ RJW 42.8571
141 3I51 6PL 43.3333
142 1TMX HGX 43.3447
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
APoc FAQ
Feedback