Receptor
PDB id Resolution Class Description Source Keywords
1G5F 1.8 Å EC: 3.8.1.5 STRUCTURE OF LINB COMPLEXED WITH 1,2-DICHLOROETHANE SPHINGOMONAS PAUCIMOBILIS LINB HALOALKANE DEHALOGENASE HALOALKANES HYDROLASE
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
CA A:501;
A:502;
A:503;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DCE A:601;
Valid;
none;
Ki = 2.31 mM
98.959 C2 H4 Cl2 C(CCl...
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 2 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: DCE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DCE 1 1
2 0CL 0.5 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G42; Ligand: CP2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1G42; Ligand: CP2; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 1g42.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H7N MTT 0.008783 0.4085 2.36486
2 4Y9T PA1 0.01499 0.4048 2.36486
3 5JP0 BGC 0.01524 0.4035 2.36486
4 4IRL MTT 0.01131 0.40335 2.36486
5 5U9J GER 0.008006 0.41743 3.04054
6 5L1O 7PF 0.01304 0.40837 3.71622
7 3Q8U ADP 0.0166 0.40342 3.82166
8 1OJJ GLC GAL 0.006176 0.41808 4.05405
9 2REG CHT 0.008472 0.41725 4.39189
10 2OVW CBI 0.006608 0.42157 4.72973
11 5AYI BGC 0.01508 0.40372 4.72973
12 5TPU TYD 0.009327 0.4156 5.03597
13 5N17 8FK 0.01816 0.40001 5.07246
14 5ML3 DL3 0.01496 0.42112 5.36913
15 5IXH OTP 0.03366 0.40604 5.59006
16 4QXB OGA 0.01232 0.40356 5.88235
17 1RDL MMA 0.01968 0.40201 10.6195
18 2DW7 SRT 0.01235 0.40351 10.8108
19 1A8U BEZ 0.0006812 0.47343 13.7184
20 1KJ1 MAN 0.007049 0.42228 14.6789
21 4B7P 9UN 0.02657 0.41565 16.087
22 2ZJF BSU 0.003192 0.42694 19.5946
23 2CJP VPR 0.002271 0.4484 20.2703
24 4O08 PO6 0.003379 0.43902 21.6216
25 4X6X S74 0.0007926 0.40658 43.5811
Pocket No.: 3; Query (leader) PDB : 1G42; Ligand: CP2; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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