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 54 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 35 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 18 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: 50
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 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
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 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 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: 148
This union binding pocket(no: 1) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0004136 0.534 None
2 1SS4 GSH 0.0009421 0.51525 None
3 1SS4 CIT 0.01971 0.47443 None
4 4F8L GAL 0.02246 0.43662 None
5 2CHT TSA 0.02492 0.40849 None
6 2PR5 FMN 0.0019 0.40725 None
7 2E2R 2OH 0.001768 0.40371 None
8 1MZV AMP 0.006804 0.40724 0.985222
9 2WA4 069 0.00579 0.40568 0.985222
10 3P3N AKG 0.02323 0.40318 0.985222
11 3NOJ PYR 0.003372 0.43251 1.2605
12 3FW3 GLC 0.01092 0.47415 1.47783
13 1Y42 TYR 0.01148 0.407 1.47783
14 3F81 STT 0.01953 0.42448 1.63934
15 2Q37 3AL 0.01541 0.40626 1.65746
16 1TUV VK3 0.007159 0.4469 1.75439
17 2YHW BM3 0.00106 0.40545 1.97044
18 3P7G MAN 0.02204 0.43242 2.05479
19 2B6N ALA PRO THR 0.002654 0.46257 2.46305
20 4COQ SAN 0.003855 0.43891 2.46305
21 2QCX PF1 0.005441 0.42625 2.46305
22 4GQB 0XU 0.001497 0.42345 2.46305
23 4KOA NDP 0.001764 0.41238 2.46305
24 2NLI LAC 0.005007 0.40976 2.46305
25 2NLI FMN 0.005519 0.40684 2.46305
26 2ZB3 NDP 0.0009119 0.40604 2.46305
27 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.003016 0.40289 2.46305
28 4PLG NAI 0.002926 0.40011 2.46305
29 4PLG OXM 0.002926 0.40011 2.46305
30 1HFS L04 0.001668 0.40195 2.5
31 3S9K CIT 0.003583 0.50374 2.54237
32 1Y9Q MED 0.02165 0.40459 2.60417
33 1V7R CIT 0.04713 0.41102 2.68817
34 4AGS GSH 0.001586 0.47095 2.95567
35 1RYI FAD 0.0004533 0.43356 2.95567
36 1GAD NAD 0.0004372 0.41283 2.95567
37 3ZPG 5GP 0.01257 0.43435 3.14136
38 3KJQ B94 0.002188 0.42211 3.15789
39 4LHM AZZ 0.002133 0.44417 3.44828
40 4G10 GSH 0.00000447 0.43693 3.44828
41 1T0S BML 0.01011 0.43209 3.44828
42 2XVE FAD 0.00372 0.41573 3.44828
43 4C12 ADP 0.003575 0.41036 3.44828
44 4MP8 MLI 0.001556 0.40911 3.44828
45 4MP8 NAD 0.001556 0.40911 3.44828
46 2XVF FAD 0.001623 0.40851 3.44828
47 1ME8 RVP 0.01177 0.40609 3.44828
48 3QDT A2G GAL 0.002385 0.46295 3.4965
49 1N9L FMN 0.002755 0.40163 3.66972
50 1XX4 BAM 0.002264 0.47251 3.94089
51 4JWX 1N4 0.001884 0.44049 3.94089
52 1M5B BN1 0.002358 0.41979 3.94089
53 1U5R ATP 0.001474 0.41946 3.94089
54 2EB5 OXL 0.01448 0.41262 3.94089
55 1V5F TPP 0.03648 0.40644 3.94089
56 1V5F FAD 0.03648 0.40644 3.94089
57 2RDT 2RD 0.008062 0.40636 3.94089
58 4DYO SD4 0.009561 0.4057 3.94089
59 1KOL NAD 0.002436 0.40159 3.94089
60 2QXX TTP 0.001198 0.41224 4.21053
61 4AIA ADK 0.03097 0.40414 4.25532
62 1YOA FMN 0.0005715 0.52614 4.40252
63 3LTW HLZ 0.003659 0.43994 4.4335
64 1FUI FOC 0.02063 0.4139 4.4335
65 3IU9 T07 0.004466 0.41079 4.4335
66 4KQL 1SG 0.005678 0.40921 4.4335
67 1H82 FAD 0.004736 0.40917 4.4335
68 2NX1 RP5 0.001043 0.40268 4.4335
69 2QLX RM4 0.007201 0.43264 4.62963
70 1ULE GLA GAL NAG 0.01477 0.42396 4.66667
71 3L4N GSH 0.0001175 0.53359 4.72441
72 3UEC ALA ARG TPO LYS 0.008678 0.4288 4.79452
73 3MAG 3MA 0.007474 0.45419 4.92611
74 1PEA ACM 0.00834 0.43621 4.92611
75 2Z9V PXM 0.002997 0.4319 4.92611
76 1G8S MET 0.00763 0.42536 4.92611
77 3V91 UPG 0.0001999 0.41304 4.92611
78 3MAG SAH 0.001489 0.40703 4.92611
79 2C7G ODP 0.005218 0.40621 4.92611
80 2C7G FAD 0.005482 0.40621 4.92611
81 1ZK4 AC0 0.01301 0.40448 4.92611
82 1ZK4 NAP 0.01301 0.40448 4.92611
83 4GYW UDP 0.001672 0.40193 4.92611
84 3DGB MUC 0.00762 0.40103 4.92611
85 1JYQ MAZ PTR PTM ASN 0.004295 0.40598 5.20833
86 1XE7 GUN 0.002932 0.46676 5.41872
87 1V6A TRE 0.001895 0.44644 5.41872
88 2Q8H TF4 0.02595 0.4181 5.41872
89 4P4T GDP 0.001068 0.41593 5.41872
90 1XHL NDP 0.001813 0.4008 5.41872
91 2XDQ MGX 0.02695 0.41724 5.91133
92 1R6N 434 0.02256 0.41252 5.91133
93 1I2B USQ 0.02082 0.41106 5.91133
94 1I2B UPG 0.02082 0.41106 5.91133
95 1I2B NAD 0.02082 0.41106 5.91133
96 1O9U ADZ 0.00201 0.47516 6.40394
97 1T26 NAI 0.0009778 0.4525 6.40394
98 1T26 GBD 0.0009778 0.4525 6.40394
99 1F3L SAH 0.0007536 0.40926 6.40394
100 1CKM GTP 0.01063 0.40379 6.40394
101 2J7T 274 0.001113 0.40332 6.40394
102 1C1L GAL BGC 0.03231 0.40158 6.56934
103 4NAT ADP 0.01635 0.40184 6.875
104 1N1G BCP 0.001373 0.4085 7.38916
105 1SQ5 PAU 0.0106 0.40847 7.38916
106 3NYQ MCA 0.001458 0.40383 7.38916
107 4K30 NLG 0.005415 0.42094 7.5
108 5KQA GSH 0.0407 0.42434 7.57576
109 1RZM E4P 0.006859 0.43364 7.88177
110 3WE0 FAD 0.001565 0.41546 7.88177
111 4AT0 FAD 0.003824 0.40602 7.88177
112 3PVT 3HC 0.002244 0.4039 7.88177
113 1IYE PGU 0.001729 0.40011 7.88177
114 4M5P MLA 0.0006394 0.51129 8.37438
115 4M5P 23W 0.01292 0.42682 8.37438
116 1WVG CXY 0.0003607 0.4058 8.37438
117 4BJZ P3A 0.01174 0.40284 8.37438
118 4BJZ FAD 0.01174 0.40284 8.37438
119 2OD9 A1R NCA 0.0005052 0.41563 8.86699
120 3I28 34N 0.005362 0.40013 8.86699
121 2JAC GSH 0.0000381 0.56129 9.09091
122 4RJK PYR 0.03167 0.40752 9.35961
123 2F2U M77 0.008042 0.40433 9.35961
124 3CV2 OXL 0.02893 0.40329 9.35961
125 4OB6 S2T 0.0009652 0.4262 9.85222
126 3CF6 SP1 0.002086 0.41392 9.85222
127 2E1A MSE 0.006943 0.41145 10.6667
128 2V5E SCR 0.0003883 0.52285 10.8911
129 3OGV PTQ 0.02242 0.4181 11.33
130 4KCT FDP 0.004274 0.41081 11.33
131 4KCT PYR 0.009191 0.40641 11.33
132 2ON5 GSH 0.009393 0.43069 11.8227
133 3B1F NAD 0.0002784 0.40892 11.8227
134 1I0Z OXM 0.02909 0.41553 12.3153
135 1EP2 ORO 0.0004832 0.42192 12.8079
136 3Q9T FAY 0.001817 0.40803 12.8079
137 2C31 ADP 0.008871 0.40727 13.3005
138 2C31 TZD 0.009201 0.40727 13.3005
139 4DEM YS4 0.006495 0.41666 13.7931
140 2YVF NAD 0.005464 0.4098 14.2857
141 2YVF FAD 0.005226 0.4098 14.2857
142 3FC4 EDO 0.005996 0.40334 14.2857
143 1QD0 RR6 0.006923 0.40265 14.8438
144 4IAE 1DX 0.003708 0.40776 15.3439
145 2NCD ADP 0.01992 0.4013 17.734
146 2YIP YIO 0.02614 0.42905 21.0145
147 4TR1 GSH 0.00001271 0.58599 23.913
148 1BTN I3P 0.008225 0.46253 28.3019
Pocket No.: 2; Query (leader) PDB : 2IMF; Ligand: TOM; Similar sites found: 139
This union binding pocket(no: 2) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0004136 0.534 None
2 1SS4 GSH 0.0009421 0.51525 None
3 1SS4 CIT 0.01971 0.47443 None
4 4F8L GAL 0.02246 0.43662 None
5 2PR5 FMN 0.0019 0.40725 None
6 2E2R 2OH 0.001768 0.40371 None
7 2IYG FMN 0.006868 0.40279 None
8 1MZV AMP 0.006804 0.40724 0.985222
9 2WA4 069 0.00579 0.40568 0.985222
10 3P3N AKG 0.02323 0.40318 0.985222
11 3NOJ PYR 0.003372 0.43251 1.2605
12 3FW3 GLC 0.01092 0.47415 1.47783
13 1Y42 TYR 0.01148 0.407 1.47783
14 3F81 STT 0.01953 0.42448 1.63934
15 2Q37 3AL 0.01541 0.40626 1.65746
16 1TUV VK3 0.007159 0.4469 1.75439
17 2YHW BM3 0.00106 0.40545 1.97044
18 3P7G MAN 0.02204 0.43242 2.05479
19 4COQ SAN 0.003855 0.43891 2.46305
20 2QCX PF1 0.005441 0.42625 2.46305
21 4GQB 0XU 0.001497 0.42345 2.46305
22 4KOA NDP 0.001764 0.41238 2.46305
23 2NLI LAC 0.005007 0.40976 2.46305
24 2NLI FMN 0.005519 0.40684 2.46305
25 2ZB3 NDP 0.0009119 0.40604 2.46305
26 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.003016 0.40289 2.46305
27 4PLG NAI 0.002926 0.40011 2.46305
28 4PLG OXM 0.002926 0.40011 2.46305
29 1HFS L04 0.001668 0.40195 2.5
30 3S9K CIT 0.003583 0.50374 2.54237
31 1Y9Q MED 0.02165 0.40459 2.60417
32 1V7R CIT 0.04713 0.41102 2.68817
33 1RYI FAD 0.0004533 0.43356 2.95567
34 1GAD NAD 0.0004372 0.41283 2.95567
35 3ZPG 5GP 0.01257 0.43435 3.14136
36 3KJQ B94 0.002188 0.42211 3.15789
37 4LHM AZZ 0.002133 0.44417 3.44828
38 4G10 GSH 0.00000447 0.43693 3.44828
39 1T0S BML 0.01011 0.43209 3.44828
40 2XVE FAD 0.00372 0.41573 3.44828
41 4C12 ADP 0.003575 0.41036 3.44828
42 4MP8 NAD 0.001556 0.40911 3.44828
43 4MP8 MLI 0.001556 0.40911 3.44828
44 2XVF FAD 0.001623 0.40851 3.44828
45 1ME8 RVP 0.01177 0.40609 3.44828
46 3QDT A2G GAL 0.002385 0.46295 3.4965
47 1N9L FMN 0.002755 0.40163 3.66972
48 1XX4 BAM 0.002264 0.47251 3.94089
49 4JWX 1N4 0.001884 0.44049 3.94089
50 1M5B BN1 0.002358 0.41979 3.94089
51 1U5R ATP 0.001474 0.41946 3.94089
52 2EB5 OXL 0.01448 0.41262 3.94089
53 1V5F TPP 0.03648 0.40644 3.94089
54 1V5F FAD 0.03648 0.40644 3.94089
55 2RDT 2RD 0.008062 0.40636 3.94089
56 4DYO SD4 0.009561 0.4057 3.94089
57 1KOL NAD 0.002436 0.40159 3.94089
58 2QXX TTP 0.001198 0.41224 4.21053
59 1YOA FMN 0.0005715 0.52614 4.40252
60 3LTW HLZ 0.003659 0.43994 4.4335
61 3IU9 T07 0.004466 0.41079 4.4335
62 4KQL 1SG 0.005678 0.40921 4.4335
63 1H82 FAD 0.004736 0.40917 4.4335
64 2NX1 RP5 0.001043 0.40268 4.4335
65 2QLX RM4 0.007201 0.43264 4.62963
66 1ULE GLA GAL NAG 0.01477 0.42396 4.66667
67 3UEC ALA ARG TPO LYS 0.008678 0.4288 4.79452
68 3MAG 3MA 0.007474 0.45419 4.92611
69 1PEA ACM 0.00834 0.43621 4.92611
70 2Z9V PXM 0.002997 0.4319 4.92611
71 1G8S MET 0.00763 0.42536 4.92611
72 3V91 UPG 0.0001999 0.41304 4.92611
73 3MAG SAH 0.001489 0.40703 4.92611
74 2C7G ODP 0.005218 0.40621 4.92611
75 2C7G FAD 0.005482 0.40621 4.92611
76 1ZK4 AC0 0.01301 0.40448 4.92611
77 1ZK4 NAP 0.01301 0.40448 4.92611
78 4GYW UDP 0.001672 0.40193 4.92611
79 3DGB MUC 0.00762 0.40103 4.92611
80 1JYQ MAZ PTR PTM ASN 0.004295 0.40598 5.20833
81 1XE7 GUN 0.002932 0.46676 5.41872
82 1V6A TRE 0.001895 0.44644 5.41872
83 2Q8H TF4 0.02595 0.4181 5.41872
84 4P4T GDP 0.001068 0.41593 5.41872
85 1XHL NDP 0.001813 0.4008 5.41872
86 2XDQ MGX 0.02695 0.41724 5.91133
87 1I2B NAD 0.02082 0.41106 5.91133
88 1I2B USQ 0.02082 0.41106 5.91133
89 1I2B UPG 0.02082 0.41106 5.91133
90 1O9U ADZ 0.00201 0.47516 6.40394
91 1T26 NAI 0.0009778 0.4525 6.40394
92 1T26 GBD 0.0009778 0.4525 6.40394
93 3GX0 GDS 0.00008897 0.44843 6.40394
94 1F3L SAH 0.0007536 0.40926 6.40394
95 1CKM GTP 0.01063 0.40379 6.40394
96 2J7T 274 0.001113 0.40332 6.40394
97 1C1L GAL BGC 0.03231 0.40158 6.56934
98 4NAT ADP 0.01635 0.40184 6.875
99 1N1G BCP 0.001373 0.4085 7.38916
100 1SQ5 PAU 0.0106 0.40847 7.38916
101 3NYQ MCA 0.001458 0.40383 7.38916
102 4K30 NLG 0.005415 0.42094 7.5
103 5KQA GSH 0.0407 0.42434 7.57576
104 1RZM E4P 0.006859 0.43364 7.88177
105 3WE0 FAD 0.001565 0.41546 7.88177
106 4AT0 FAD 0.003824 0.40602 7.88177
107 3PVT 3HC 0.002244 0.4039 7.88177
108 1IYE PGU 0.001729 0.40011 7.88177
109 4M5P MLA 0.0006394 0.51129 8.37438
110 4M5P 23W 0.01292 0.42682 8.37438
111 1WVG CXY 0.0003607 0.4058 8.37438
112 4BJZ FAD 0.01174 0.40284 8.37438
113 4BJZ P3A 0.01174 0.40284 8.37438
114 2OD9 A1R NCA 0.0005052 0.41563 8.86699
115 3I28 34N 0.005362 0.40013 8.86699
116 4RJK PYR 0.03167 0.40752 9.35961
117 2F2U M77 0.008042 0.40433 9.35961
118 4OB6 S2T 0.0009652 0.4262 9.85222
119 3CF6 SP1 0.002086 0.41392 9.85222
120 2E1A MSE 0.006943 0.41145 10.6667
121 2V5E SCR 0.0003883 0.52285 10.8911
122 3OGV PTQ 0.02242 0.4181 11.33
123 4KCT FDP 0.004274 0.41081 11.33
124 4KCT PYR 0.009191 0.40641 11.33
125 3B1F NAD 0.0002784 0.40892 11.8227
126 1I0Z OXM 0.02909 0.41553 12.3153
127 1EP2 ORO 0.0004832 0.42192 12.8079
128 3Q9T FAY 0.001817 0.40803 12.8079
129 2C31 ADP 0.008871 0.40727 13.3005
130 2C31 TZD 0.009201 0.40727 13.3005
131 4DEM YS4 0.006495 0.41666 13.7931
132 2YVF NAD 0.005464 0.4098 14.2857
133 2YVF FAD 0.005226 0.4098 14.2857
134 3FC4 EDO 0.005996 0.40334 14.2857
135 1QD0 RR6 0.006923 0.40265 14.8438
136 4IAE 1DX 0.003708 0.40776 15.3439
137 2NCD ADP 0.01992 0.4013 17.734
138 2YIP YIO 0.02614 0.42905 21.0145
139 1BTN I3P 0.008225 0.46253 28.3019
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