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Receptor
PDB id Resolution Class Description Source Keywords
2IMF 1.3 Å EC: 2.5.1.18 2-HYDROXYCHROMENE-2-CARBOXYLATE ISOMERASE: A KAPPA CLASS GLU S-TRANSFERASE FROM PSEUDOMONAS PUTIDA PSEUDOMONAS PUTIDA ISOMERASE GLUTATHIONE KGST KAPPA GST TRANSFERASE
Ref.: 2-HYDROXYCHROMENE-2-CARBOXYLIC ACID ISOMERASE: A KA GLUTATHIONE TRANSFERASE FROM PSEUDOMONAS PUTIDA. BIOCHEMISTRY V. 46 6710 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CXS A:312;
Invalid;
none;
submit data
221.317 C9 H19 N O3 S C1CCC...
GSH A:301;
Valid;
none;
Kd = 14 uM
307.323 C10 H17 N3 O6 S C(CC(...
PO4 A:306;
A:307;
A:308;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
TOM A:305;
Valid;
none;
submit data
206.195 C11 H10 O4 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IMF 1.3 Å EC: 2.5.1.18 2-HYDROXYCHROMENE-2-CARBOXYLATE ISOMERASE: A KAPPA CLASS GLU S-TRANSFERASE FROM PSEUDOMONAS PUTIDA PSEUDOMONAS PUTIDA ISOMERASE GLUTATHIONE KGST KAPPA GST TRANSFERASE
Ref.: 2-HYDROXYCHROMENE-2-CARBOXYLIC ACID ISOMERASE: A KA GLUTATHIONE TRANSFERASE FROM PSEUDOMONAS PUTIDA. BIOCHEMISTRY V. 46 6710 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 2IME Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
2 2IMD Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
3 2IMF Kd = 14 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2IME Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
2 2IMD Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
3 2IMF Kd = 14 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2IME Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
2 2IMD Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
3 2IMF Kd = 14 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Ligand no: 2; Ligand: TOM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TOM 1 1
2 TOH 0.489796 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IMF; Ligand: GSH; Similar sites found with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4K55 H6P None
2 3RHC GSH None
3 5G6U YJM None
4 2CHT TSA None
5 4WG0 CHD None
6 2V6K TGG 1.97044
7 2B6N ALA PRO THR 2.46305
8 3WYW GSH 2.46305
9 5H5L GSH 2.47525
10 5J3R GSH 2.95567
11 4AGS GSH 2.95567
12 3DUV KDO 2.95567
13 5F06 GSH 2.95567
14 1PD2 GSH 3.01508
15 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 3.15789
16 1SQS TLA 3.44828
17 5F05 GSH 3.44828
18 4G10 GSH 3.44828
19 6GCB GSH 3.44828
20 3C8E GSH 3.44828
21 5FJJ MAN 3.94089
22 6F68 GSH 3.94089
23 6F68 4EU 3.94089
24 3WLV AZA 3.94089
25 3WD6 GSH 4.4335
26 1FUI FOC 4.4335
27 1SBR VIB 4.5
28 3L4N GSH 4.72441
29 6BE0 COA 4.92611
30 5LX9 OLB 4.92611
31 5ERM 210 4.92611
32 2B99 RDL 5.12821
33 4PNG GSF 5.91133
34 1R6N 434 5.91133
35 6F5W KG1 6.40394
36 2WUL GSH 6.77966
37 2XRH NIO 7
38 5ECP GSH 7.38916
39 5KQA GSH 7.57576
40 3W8S GSH 7.88177
41 5X7Q GLC GLC GLC 7.88177
42 3K8D KDO 7.88177
43 5X7Q GLC GLC GLC GLC 7.88177
44 5Z84 CHD 8.16327
45 2JAC GSH 9.09091
46 3N5O GSH 9.35961
47 3PH4 AOS 9.46746
48 1K0D GSH 9.85222
49 3KIF GDL 11.3208
50 2ON5 GSH 11.8227
51 5VAC SAH 12.3153
52 6CI9 F3V 12.8079
53 2JBM SRT 13.3005
54 2WCI GSH 15.5556
55 6BJO DUY 16.8
56 2PSJ CEI 19.2118
57 4JOB TLA 21.6749
58 4TR1 GSH 23.913
Pocket No.: 2; Query (leader) PDB : 2IMF; Ligand: GSH; 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: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2IMF; Ligand: TOM; Similar sites found with APoc: 58
This union binding pocket(no: 3) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4K55 H6P None
2 3RHC GSH None
3 5G6U YJM None
4 2CHT TSA None
5 4WG0 CHD None
6 2V6K TGG 1.97044
7 2B6N ALA PRO THR 2.46305
8 3WYW GSH 2.46305
9 5H5L GSH 2.47525
10 5J3R GSH 2.95567
11 4AGS GSH 2.95567
12 3DUV KDO 2.95567
13 5F06 GSH 2.95567
14 1PD2 GSH 3.01508
15 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 3.15789
16 1SQS TLA 3.44828
17 5F05 GSH 3.44828
18 4G10 GSH 3.44828
19 6GCB GSH 3.44828
20 3C8E GSH 3.44828
21 5FJJ MAN 3.94089
22 6F68 GSH 3.94089
23 6F68 4EU 3.94089
24 3WLV AZA 3.94089
25 3WD6 GSH 4.4335
26 1FUI FOC 4.4335
27 1SBR VIB 4.5
28 3L4N GSH 4.72441
29 6BE0 COA 4.92611
30 5LX9 OLB 4.92611
31 5ERM 210 4.92611
32 2B99 RDL 5.12821
33 4PNG GSF 5.91133
34 1R6N 434 5.91133
35 6F5W KG1 6.40394
36 2WUL GSH 6.77966
37 2XRH NIO 7
38 5ECP GSH 7.38916
39 5KQA GSH 7.57576
40 3W8S GSH 7.88177
41 5X7Q GLC GLC GLC 7.88177
42 3K8D KDO 7.88177
43 5X7Q GLC GLC GLC GLC 7.88177
44 5Z84 CHD 8.16327
45 2JAC GSH 9.09091
46 3N5O GSH 9.35961
47 3PH4 AOS 9.46746
48 1K0D GSH 9.85222
49 3KIF GDL 11.3208
50 2ON5 GSH 11.8227
51 5VAC SAH 12.3153
52 6CI9 F3V 12.8079
53 2JBM SRT 13.3005
54 2WCI GSH 15.5556
55 6BJO DUY 16.8
56 2PSJ CEI 19.2118
57 4JOB TLA 21.6749
58 4TR1 GSH 23.913
Pocket No.: 4; Query (leader) PDB : 2IMF; Ligand: TOM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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