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Receptor
PDB id Resolution Class Description Source Keywords
2BOY 1.9 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENASE FROM R OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENA ENZYME OF A NEW MODIFIED ORTHO-PATHWAY FROM THE GRAM-POSITIVE RHODOCOCCUS OPACUS 1CP GROWN ON 2-CHLOROPHENOL. J. MOL. BIOL. V. 360 788 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BHO A:1256;
B:1256;
C:1256;
D:1256;
E:1256;
F:1256;
G:1256;
H:1256;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
137.136 C7 H7 N O2 c1ccc...
FE A:1255;
B:1255;
C:1255;
D:1255;
E:1255;
F:1255;
G:1255;
H:1255;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
LPP A:1257;
B:1257;
C:1257;
D:1257;
E:1257;
F:1257;
G:1257;
H:1257;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
648.891 C35 H69 O8 P CCCCC...
MG A:1258;
A:1259;
B:1258;
B:1259;
B:1260;
C:1258;
C:1259;
C:1260;
C:1261;
D:1258;
D:1259;
E:1258;
F:1258;
G:1258;
H:1258;
H:1259;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BOY 1.9 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENASE FROM R OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENA ENZYME OF A NEW MODIFIED ORTHO-PATHWAY FROM THE GRAM-POSITIVE RHODOCOCCUS OPACUS 1CP GROWN ON 2-CHLOROPHENOL. J. MOL. BIOL. V. 360 788 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2BOY - BHO C7 H7 N O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2BOY - BHO C7 H7 N O2 c1ccc(cc1)....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HJQ Ki = 6.5 uM MBD C7 H8 O2 Cc1cccc(c1....
2 3HKP Ki = 310 uM DHB C7 H6 O4 c1cc(c(cc1....
3 3I4V Ki = 0.7 uM 3CE C6 H5 Cl O2 c1cc(c(c(c....
4 3HHY Ki = 3 uM CAQ C6 H6 O2 c1ccc(c(c1....
5 3HJ8 Ki = 1.5 uM 4CL C6 H5 Cl O2 c1cc(c(cc1....
6 3HGI - BEZ C7 H6 O2 c1ccc(cc1)....
7 3HJS Ki = 4 uM MCT C7 H8 O2 Cc1ccc(c(c....
8 3I4Y Ki = 0.09 uM 35C C6 H4 Cl2 O2 c1c(cc(c(c....
9 3HHX Ki = 4.5 uM PYG C6 H6 O3 c1cc(c(c(c....
10 3I51 Ki = 0.02 uM 45C C6 H4 Cl2 O2 c1c(c(cc(c....
11 2BOY - BHO C7 H7 N O2 c1ccc(cc1)....
12 1S9A - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BHO; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 BHO 1 1
2 GOW 0.478261 0.666667
3 T61 0.458333 0.615385
4 GQZ 0.422222 0.727273
5 069 0.421053 0.8
6 SHA 0.405405 0.685714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 64
This union binding pocket(no: 1) in the query (biounit: 2boy.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5N53 8NB 1.53846
2 4X7Y SAH 1.5748
3 4X7G 3Y8 1.59363
4 2NPX FAD 1.9685
5 1Q9I FAD 2.3622
6 1Q9I TEO 2.3622
7 1R37 ETX 2.3622
8 1R37 NAD 2.3622
9 4XAC AKG 2.38095
10 4URF 1PS 2.41935
11 4UWJ MYA 2.75591
12 4UWJ 7L5 2.75591
13 5C9P FUC 3.14961
14 5EPA AKG 3.14961
15 5NM7 GLY 3.14961
16 5YU3 NAD 3.14961
17 5YU3 PRO 3.14961
18 1V47 ADX 3.14961
19 3B1Q NOS 3.14961
20 4D4U FUC 3.14961
21 3RNM FAD 3.44828
22 1LVL FAD 3.54331
23 5BVB DOG 3.78788
24 3ICT FAD 3.93701
25 1BZL FAD 3.93701
26 5ESO TDP 3.93701
27 5ESO ISC 3.93701
28 3L6R MLI 4.33071
29 2IHU TP9 4.33071
30 2HQM FAD 4.33071
31 4P5F AR6 4.72441
32 4WB6 ATP 4.72441
33 1CZA G6P 4.72441
34 3UZO GLU 4.72441
35 1OYF MHN 4.95868
36 3LKF PC 5.11811
37 3CL7 HYN 5.11811
38 3WGT QSC 5.11811
39 3WGT FAD 5.11811
40 2NSX IFM 5.11811
41 2F5Z FAD 5.11811
42 5J60 FAD 5.51181
43 3GD4 NAD 5.51181
44 3GD4 FAD 5.51181
45 1V59 FAD 5.90551
46 3VOT ADP 5.90551
47 4P7X AKG 5.90551
48 4P7X YCP 5.90551
49 4IN9 SER TRP PHE PRO 6.0241
50 2WQ4 SFU 6.41026
51 3CGD COA 7.08661
52 3CGD NAD 7.08661
53 3CGB FAD 7.08661
54 1MO9 FAD 8.26772
55 1MO9 KPC 8.26772
56 4DHL 0K7 8.26772
57 2I6A 5I5 8.26772
58 4O4Z N2O 8.44156
59 1FHX 4IP 11.6279
60 1KR3 113 13.3621
61 4AF5 CIT 14.2105
62 2GKS ADP 17.3228
63 3PCJ INO 27.7311
64 1TMX BEZ 45.2756
Pocket No.: 2; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 2boy.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2OBF F83 1.1811
2 1HKU NAD 1.5748
3 4H3Q ANP 1.5748
4 1IYE PGU 2.3622
5 5D85 P1T 2.3622
6 2C7G FAD 2.3622
7 3FSM 2NC 2.46305
8 3ZNN FAD 3.14961
9 3ZNN 4WL 3.14961
10 3UYK 0CX 3.14961
11 2QV6 GTP 3.14961
12 4UXH T5A 3.26087
13 3ND6 ATP 3.50877
14 4M52 FAD 4.33071
15 6A9F 9BF 4.4843
16 1W4R TTP 4.61538
17 3NT6 FAD 4.72441
18 2NXW TPP 4.72441
19 2YVJ FAD 5.50459
20 5BUK FAD 5.51181
21 1M3U KPL 5.90551
22 2Q8G AZX 5.90551
23 5JCA FAD 6.69291
24 4YKG FAD 6.71785
25 5LXB 7A9 7.02479
26 3CGD FAD 7.08661
27 4ZSY RW2 7.48031
28 4WH9 3M8 7.65027
29 3FHI ANP 8.44156
30 1KEV NDP 11.0236
31 5ICE 2H4 15.748
32 1VLH PNS 23.6994
Pocket No.: 3; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 24
This union binding pocket(no: 3) in the query (biounit: 2boy.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3V2Q PLM None
2 3H8V ATP 1.1811
3 5OCM 9RH 1.9685
4 5TO8 7FM 2.3622
5 4CLI 5P8 2.3622
6 3BEO UD1 2.3622
7 4GCZ FMN 2.75591
8 3H78 BE2 2.75591
9 4CCW VKC 2.75591
10 2OQ2 A3P 3.14961
11 1YOK P6L 3.14961
12 5X3R 7Y3 3.41463
13 6FK6 DOK 3.54331
14 2Z6J FMN 3.54331
15 4M52 M52 4.33071
16 2R5V HHH 4.33071
17 4QDC ASD 4.33071
18 1H74 ADP 4.72441
19 1H74 ILE 4.72441
20 4WQQ MAN 4.96454
21 5CSD ACD 5.03145
22 4C0C WVH 7.08661
23 3T3C 017 10.101
24 5F2T PLM 11.0236
Pocket No.: 4; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 18
This union binding pocket(no: 4) in the query (biounit: 2boy.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4QYS PLP SEP 1.5748
2 2ZXI FAD 2.3622
3 3LA3 2FT 2.46914
4 5JCM FAD 2.75591
5 5JCM ISD 2.75591
6 5JCM NAD 2.75591
7 1I2B UPG 2.75591
8 1I2B NAD 2.75591
9 1I2B USQ 2.75591
10 2WTN FER 2.78884
11 6BYF CIT 3.52941
12 3LAD FAD 3.93701
13 2A8X FAD 4.33071
14 1DQX BMP 4.72441
15 1QFT HSM 5.71429
16 3THR C2F 8.26772
17 2O4C NAD 9.44882
18 4Y9T PA1 15.3543
Pocket No.: 5; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 13
This union binding pocket(no: 5) in the query (biounit: 2boy.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5KTI TRE 6X6 None
2 4BV6 FAD 1.9685
3 2BO4 FLC 1.9685
4 2UUU FAD 3.14961
5 1T9D FAD 3.54331
6 5M67 ADE 3.93701
7 1P0Z FLC 4.58015
8 5JWC FAD 5.51181
9 5A89 ADP 5.76923
10 5A89 FMN 5.76923
11 2Q7V FAD 6.29921
12 5E58 CPZ 9.05512
13 5ODQ FAD 13.0435
Pocket No.: 6; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 10
This union binding pocket(no: 6) in the query (biounit: 2boy.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5YS9 FAD 3.54331
2 2XCG XCG 3.93701
3 2QCS ANP 5.11811
4 5AJP UDP 5.11811
5 3AY6 NAI 5.11811
6 1XHC FAD 5.90551
7 3E8T UQ8 5.90909
8 3KLJ FAD 8.66142
9 4J56 FAD 8.77193
10 1H8G CHT 22.1053
Pocket No.: 7; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 4
This union binding pocket(no: 7) in the query (biounit: 2boy.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4B16 NAG 1.9685
2 1GPE FAD 3.14961
3 2OUA AES 4.25532
4 3UPY FOM 4.72441
Pocket No.: 8; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found with APoc: 5
This union binding pocket(no: 8) in the query (biounit: 2boy.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 4Q9M FPP 3.65854
3 3BY9 SIN 4.33071
4 2AX9 BHM 5.11811
5 2DUR MAN MAN 5.92885
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