-->
Receptor
PDB id Resolution Class Description Source Keywords
1G42 1.8 Å EC: 3.8.1.5 STRUCTURE OF 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE (LINB) FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED W ITH 1,2-DICHLOROPROPANE SPHINGOMONAS PAUCIMOBILIS LINB DEHALOGENASE ALPHA/BETA-HYDROLASE HALOCARBONS
Ref.: EXPLORING THE STRUCTURE AND ACTIVITY OF HALOALKANE DEHALOGENASE FROM SPHINGOMONAS PAUCIMOBILIS UT26: EVIDENCE FOR PRODUCT- AND WATER-MEDIATED INHIBITION. BIOCHEMISTRY V. 41 4847 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:601;
A:602;
A:603;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:604;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CP2 A:701;
A:702;
A:703;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.97 mM
112.986 C3 H6 Cl2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G42 1.8 Å EC: 3.8.1.5 STRUCTURE OF 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE (LINB) FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED W ITH 1,2-DICHLOROPROPANE SPHINGOMONAS PAUCIMOBILIS LINB DEHALOGENASE ALPHA/BETA-HYDROLASE HALOCARBONS
Ref.: EXPLORING THE STRUCTURE AND ACTIVITY OF HALOALKANE DEHALOGENASE FROM SPHINGOMONAS PAUCIMOBILIS UT26: EVIDENCE FOR PRODUCT- AND WATER-MEDIATED INHIBITION. BIOCHEMISTRY V. 41 4847 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
2 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
3 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
4 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
5 1K63 - BRP C3 H5 Br O C=C(CO)Br
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4C6H - HE2 C6 H14 O CCCCCCO
2 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
3 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
4 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
5 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
6 1K63 - BRP C3 H5 Br O C=C(CO)Br
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
2 4C6H - HE2 C6 H14 O CCCCCCO
3 2PSJ Ki ~ 20 nM CEI C25 H21 N3 O3 c1ccc(cc1)....
4 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
5 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
6 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
7 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
8 1K63 - BRP C3 H5 Br O C=C(CO)Br
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CP2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CP2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G42; Ligand: CP2; 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: 1g42.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1G42; Ligand: CP2; Similar sites found with APoc: 62
This union binding pocket(no: 2) in the query (biounit: 1g42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6BQC LOP 1.68919
2 4D1J DGJ 2.02703
3 2AEL SAZ 2.02703
4 5GLT BGC GAL NAG GAL 2.11268
5 5H7N MTT 2.36486
6 4Y9T PA1 2.36486
7 5JP0 BGC 2.36486
8 4IRL MTT 2.36486
9 3V1S 0LH 2.7027
10 3NRR D16 2.7027
11 5W1E PHB 2.7027
12 3B1Q NOS 2.7027
13 5U9J GER 3.04054
14 6MDE MEV 3.04054
15 5N0J FAD 3.04054
16 5IUW IAC 3.37838
17 1VR0 3SL 3.64372
18 5L1O 7PF 3.71622
19 4URX HXY 3.78378
20 3Q8U ADP 3.82166
21 1OJJ GLC GAL 4.05405
22 1OJK GLC BGC 4.05405
23 2REG CHT 4.39189
24 5Z9S BGC 4.39189
25 1NWW HPN 4.69799
26 2OVW CBI 4.72973
27 5AYI BGC 4.72973
28 6GBV FMN 4.79452
29 2AZ3 CDP 4.87805
30 5TPU TYD 5.03597
31 6B5G NAD 5.06757
32 5N17 8FK 5.07246
33 5ML3 DL3 5.36913
34 4MG9 27K 5.4902
35 5IXH OTP 5.59006
36 4QXB OGA 5.88235
37 5Y02 HBX 6.54206
38 4OIT MAN 7.07965
39 1QH8 HCA 7.09459
40 2Q6B HR2 7.09459
41 4WES HCA 7.43243
42 1W6M GAL 8.95522
43 3FW9 SLX 9.7973
44 3VPC ADP 9.92908
45 1RDL MMA 10.6195
46 1JJE BYS 10.8108
47 2DW7 SRT 10.8108
48 3U7Q HCA 12.1622
49 3WUC GLC GAL 12.4088
50 3IHB GLU 13.1757
51 1A8U BEZ 13.7184
52 1KJ1 MAN 14.6789
53 6B9R 2HE 14.8649
54 4B7P 9UN 16.087
55 2ZJF BSU 19.5946
56 2CJP VPR 20.2703
57 4O08 PO6 21.6216
58 5HK9 64O 23.6486
59 2VZR GCU 27.5591
60 1XRO LEU 31.7406
61 5AM1 I5T 42.9054
62 4X6X S74 43.5811
Pocket No.: 3; Query (leader) PDB : 1G42; Ligand: CP2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1g42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback