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Receptor
PDB id Resolution Class Description Source Keywords
3HPY 1.94 Å EC: 1.13.11.2 CRYSTAL STRUCTURE ANALYSIS OF THE 2,3-DIOXYGENASE LAPB FROM PSEUDOMONAS IN THE COMPLEX WITH 4-METHYLCATECHOL PSEUDOMONAS SP. KL28 REPEATED MOTIFS AROMATIC HYDROCARBONS CATABOLISM DIOXYGENAOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL ANALYSIS OF THE EX DIOXYGENASE LAPB FROM A LONG-CHAIN ALKYLPHENOL DEGR PATHWAY IN PSEUDOMONAS J.BIOL.CHEM. V. 284 34321 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:310;
B:310;
C:310;
D:310;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
MCT A:311;
B:311;
C:311;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
124.137 C7 H8 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HPY 1.94 Å EC: 1.13.11.2 CRYSTAL STRUCTURE ANALYSIS OF THE 2,3-DIOXYGENASE LAPB FROM PSEUDOMONAS IN THE COMPLEX WITH 4-METHYLCATECHOL PSEUDOMONAS SP. KL28 REPEATED MOTIFS AROMATIC HYDROCARBONS CATABOLISM DIOXYGENAOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL ANALYSIS OF THE EX DIOXYGENASE LAPB FROM A LONG-CHAIN ALKYLPHENOL DEGR PATHWAY IN PSEUDOMONAS J.BIOL.CHEM. V. 284 34321 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MCT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MCT 1 1
2 2AC 0.482759 0.615385
3 HT4 0.482759 0.727273
4 IPB 0.4375 0.7
5 54G 0.424242 0.695652
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HPY; Ligand: MCT; Similar sites found with APoc: 51
This union binding pocket(no: 1) in the query (biounit: 3hpy.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4QTB 38Z 1.61812
2 2CSN CKI 2.0202
3 4V24 GYR 2.26537
4 3SLS 77D 2.30263
5 1TFZ 869 2.589
6 2R5V HHH 2.589
7 2A3I C0R 2.7668
8 2GVJ DGB 2.91262
9 3VVY ET 3.09278
10 2X5W K2B 3.23625
11 5X2Z 3LM 3.23625
12 4JKV 1KS 3.23625
13 5AZC PGT 3.33333
14 3QP6 HL6 3.39623
15 5Y79 3PG 3.55987
16 6B5G CQY 4.20712
17 3QP4 HL0 4.3956
18 3DSK T25 4.53074
19 5HWO HMG 4.53074
20 5NTW 98N 4.66926
21 4WRI OKA 4.6875
22 4OB6 S2T 4.85437
23 3QP8 HL0 4.8913
24 4AZ3 S35 5.16129
25 6C0T EE4 5.82524
26 2CM4 RCL 6
27 3ZGJ RMN 6.14887
28 4UXL 5P8 6.14887
29 2J62 GSZ 6.47249
30 2P7Q GG6 6.76692
31 2NNJ 225 7.11974
32 4KBS PX2 7.44186
33 1QY1 PRZ 7.47126
34 2YAJ 4HP 10.4651
35 5YJF 8WO 10.5634
36 5YJF SAH 10.5634
37 1N20 3AG 10.6796
38 5OO5 UUA 12.0968
39 2Z6D FMN 12.3077
40 1NKI PPF 12.5926
41 4S00 AKR 13.5922
42 4JH6 FCN 26.8116
43 5V3D FCN 31.7241
44 2ZI8 SDT 33.3333
45 1LGT BP3 35.0168
46 1KW6 BPY 38.0137
47 1F1V DHY 40.7767
48 2IGA XX3 42.3948
49 2IGA XX2 42.3948
50 2IGA XXP 42.3948
51 2WL9 MBD 42.623
Pocket No.: 2; Query (leader) PDB : 3HPY; Ligand: MCT; Similar sites found with APoc: 52
This union binding pocket(no: 2) in the query (biounit: 3hpy.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2O07 MTA 1.64474
2 3DJF BC3 1.74216
3 6EAC ANP 1.94175
4 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 1.94175
5 1SJD NPG 1.94175
6 3UER TUR 2.26537
7 3UER BTU 2.26537
8 2X3J X3J 2.26537
9 1UNB PN1 2.26537
10 4MGB XDH 2.35294
11 3VPC ADP 2.48227
12 2Y24 XYP XYP GCV XYP 2.589
13 1JQ3 AAT 2.7027
14 1YUM NCN 2.89256
15 5YJS SAL 2.91262
16 3ALN ANP 3.23625
17 5G0H E1Z 3.23625
18 1CZI PRO PHI SMC NOR 3.23625
19 4O1P ANP 3.55987
20 2Q7D ANP 3.55987
21 6FYZ EBE 3.8835
22 1JQN DCO 3.8835
23 2RKN LP3 3.8961
24 2WR1 SIA GAL NAG 4.20712
25 6F68 4EU 4.53074
26 5G09 6DF 4.53074
27 6F68 GSH 4.53074
28 4K7O EKZ 4.7619
29 1MH5 HAL 5.21739
30 4LZJ 22H 5.28053
31 6D6L FY4 5.29412
32 6G0X RAM GLC GLA NAG NDG NAG 5.50162
33 5I3B HQE 5.57491
34 1S4M LUM 5.80205
35 4FL3 ANP 5.82524
36 5LNQ CAA 5.82524
37 2Q4H AMP 6.14887
38 2WU6 DKI 6.47249
39 5VMC SIA GAL NAG 6.79612
40 6F3G CJN 7.11864
41 5N69 2OW 7.11974
42 5ODQ FAD 7.6087
43 3STD MQ0 7.87879
44 4NG2 OHN 7.9646
45 6CAY ERG 8.28402
46 5WXK TYD 9.06149
47 5A89 ADP 11.5385
48 5A89 FMN 11.5385
49 1QIN GIP 19.1257
50 5FPX GLY SER SER HIS HIS HIS HIS HIS 21.2389
51 3IS2 FAD 30.5195
52 3D72 FAD 32.2148
Pocket No.: 3; Query (leader) PDB : 3HPY; Ligand: MCT; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 3hpy.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1OX5 1PR 1.61812
2 2FLI DX5 1.81818
3 1IOW ADP 2.28758
4 1IOW PHY 2.28758
5 5L7G 6QE 2.29508
6 4YGF AZM 2.5641
7 6A1G 9OL 2.589
8 5N87 N66 2.589
9 5W4W 9WG 2.589
10 2XK9 XK9 2.589
11 2YJ0 420 2.89855
12 3OLL EST 2.91667
13 4HMT NNV 3.11111
14 6FE1 V14 3.11284
15 5W0N UPU 3.55987
16 5E2N V14 4.18251
17 1OPB RET 4.47761
18 2V1O COA 4.63576
19 4X6F 3XU 6.76157
20 1ODM ASV 7.44337
21 4OIV XX9 7.52212
22 2E9L OLA 8.09062
23 2E9L BGC 8.09062
24 2E9L PLM 8.09062
25 5JNN 6LM 8.42105
26 3JRS A8S 9.13461
27 1SQI 869 11.0032
28 5TZO 7V7 15.9574
29 5Z84 CHD 20
30 4QYN RTL 20.3008
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