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 60 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 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 (2D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 53
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 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 0HH 0.528571 0.782609
18 GSB 0.528571 0.878049
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 P9H 0.486842 0.857143
24 GBI 0.486842 0.782609
25 48T 0.481013 0.8
26 L9X 0.480519 0.62069
27 GTD 0.480519 0.6
28 ESG 0.480519 0.62069
29 1R4 0.474359 0.62069
30 GIP 0.474359 0.6
31 GPS 0.468354 0.72
32 GPR 0.468354 0.72
33 GBP 0.468354 0.6
34 GAZ 0.457831 0.679245
35 GVX 0.45679 0.8
36 HFV 0.447761 0.8
37 ASV 0.446154 0.9
38 GNB 0.445783 0.6
39 W05 0.444444 0.923077
40 VB1 0.444444 0.9
41 LZ6 0.436782 0.692308
42 ACV 0.430769 0.878049
43 BCV 0.424242 0.9
44 CDH 0.424242 0.818182
45 2G2 0.42029 0.615385
46 HGA 0.42 0.622222
47 M8F 0.411765 0.837209
48 MEQ 0.411765 0.658537
49 TS4 0.410256 0.804348
50 M9F 0.405797 0.837209
51 KKA 0.4 0.894737
52 M2W 0.4 0.8
53 ACW 0.4 0.8
Ligand no: 2; Ligand: TOM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TOM 1 1
2 A0R 0.5 0.724138
3 TOH 0.489796 0.84
Similar Ligands (3D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GSN 0.9495
2 MP2 0.9045
3 ALA ALA ALA ALA 0.8738
4 GGL CYW GLY 0.8570
5 DN8 0.8566
Ligand no: 2; Ligand: TOM; Similar ligands found: 208
No: Ligand Similarity coefficient
1 TB8 0.9437
2 6J5 0.9424
3 3D8 0.9242
4 TRP 0.9231
5 9W5 0.9203
6 KYN 0.9196
7 FPL 0.9179
8 NFK 0.9178
9 C0H 0.9177
10 P7Y 0.9156
11 QUS 0.9148
12 MJW 0.9148
13 GZV 0.9136
14 G6P 0.9122
15 AJD 0.9116
16 A7K 0.9112
17 FUZ 0.9112
18 2LX 0.9111
19 7ZL 0.9108
20 FNA 0.9102
21 GXD 0.9101
22 CH8 0.9092
23 MBP 0.9089
24 MJ5 0.9084
25 SLY 0.9082
26 4OG 0.9082
27 0QW 0.9053
28 EQA 0.9042
29 YE6 0.9035
30 F06 0.9028
31 GXG 0.9025
32 PLP 0.9024
33 XQI 0.9015
34 B23 0.9013
35 AMR 0.9011
36 FWD 0.9006
37 OSB 0.8998
38 0FR 0.8997
39 2J5 0.8992
40 IOP 0.8992
41 61M 0.8988
42 TZM 0.8988
43 O2Y 0.8986
44 CLU 0.8981
45 PMP 0.8976
46 3SU 0.8975
47 XI7 0.8975
48 ZZ2 0.8972
49 WL3 0.8972
50 AYS 0.8972
51 9F8 0.8969
52 3IP 0.8969
53 HJH 0.8964
54 EXG 0.8961
55 HFA 0.8960
56 PHE 0.8957
57 AKD 0.8957
58 HWD 0.8956
59 E9S 0.8955
60 PXP 0.8954
61 3B4 0.8951
62 IBC 0.8942
63 2UD 0.8938
64 PPY 0.8938
65 2KU 0.8934
66 L21 0.8927
67 CWD 0.8924
68 9E3 0.8921
69 A6H 0.8917
70 6J9 0.8912
71 ALN 0.8908
72 DTR 0.8906
73 NPL 0.8902
74 BWD 0.8899
75 PLR 0.8898
76 2VQ 0.8896
77 4Z1 0.8896
78 5WM 0.8891
79 DAH 0.8891
80 12R 0.8888
81 ZIP 0.8885
82 LTN 0.8884
83 A4V 0.8880
84 IWD 0.8878
85 D1Y 0.8876
86 9BF 0.8874
87 MP5 0.8873
88 4Z9 0.8864
89 MD6 0.8864
90 2HC 0.8864
91 5E4 0.8864
92 C53 0.8861
93 3IB 0.8860
94 6Q3 0.8856
95 HHV 0.8856
96 CFA 0.8856
97 BGP 0.8850
98 HO6 0.8847
99 1VQ 0.8846
100 SBK 0.8842
101 TZP 0.8841
102 F5C 0.8838
103 BRH 0.8826
104 BHS 0.8825
105 TH4 0.8824
106 X2M 0.8817
107 D6G 0.8815
108 PYU 0.8813
109 7QY 0.8813
110 5WN 0.8811
111 M5H 0.8808
112 ABF 0.8802
113 M74 0.8801
114 FTV 0.8801
115 M3Q 0.8797
116 0XR 0.8793
117 3IL 0.8792
118 Q5M 0.8792
119 LL2 0.8791
120 XRS 0.8788
121 ENG 0.8783
122 AMQ 0.8778
123 S2P 0.8773
124 96Z 0.8771
125 CCV 0.8770
126 TCC 0.8770
127 LVD 0.8769
128 TYR 0.8769
129 HSX 0.8768
130 RP5 0.8767
131 ZIQ 0.8763
132 EXL 0.8759
133 HNL 0.8757
134 QMS 0.8756
135 Z70 0.8754
136 HNK 0.8751
137 IM4 0.8751
138 SHI 0.8751
139 ITW 0.8750
140 5ER 0.8747
141 78U 0.8747
142 P0P 0.8746
143 RVE 0.8745
144 8OB 0.8743
145 3LJ 0.8737
146 GT1 0.8735
147 M6D 0.8732
148 6DP 0.8728
149 ZON 0.8727
150 OMD 0.8722
151 N9J 0.8722
152 5TO 0.8719
153 67Y 0.8718
154 NFA 0.8710
155 4WF 0.8708
156 4R1 0.8707
157 BG6 0.8706
158 3CR 0.8705
159 GLP 0.8701
160 I59 0.8699
161 CMU 0.8698
162 AEY 0.8693
163 S3C 0.8689
164 3M8 0.8684
165 2GA 0.8684
166 SB7 0.8682
167 SYE 0.8680
168 ZEZ 0.8679
169 GLR 0.8676
170 DTY 0.8676
171 1BN 0.8676
172 ONZ 0.8674
173 A6P 0.8673
174 E9P 0.8672
175 AM1 0.8671
176 IOS 0.8667
177 F52 0.8665
178 8OE 0.8661
179 TSR 0.8659
180 X04 0.8658
181 PRZ 0.8652
182 CPW 0.8647
183 BDJ 0.8637
184 GNW 0.8633
185 56D 0.8630
186 YOF 0.8627
187 3G1 0.8623
188 M1P 0.8617
189 DI6 0.8613
190 ZYC 0.8605
191 I2E 0.8604
192 7MX 0.8599
193 C9E 0.8597
194 OJD 0.8596
195 IYR 0.8594
196 MPP 0.8590
197 M02 0.8588
198 B5A 0.8588
199 KDG 0.8585
200 C6Z 0.8583
201 NCV 0.8576
202 J47 0.8558
203 HPT 0.8530
204 RE4 0.8522
205 GC3 0.8520
206 IQU 0.8519
207 TYC 0.8512
208 TYE 0.8512
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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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