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Receptor
PDB id Resolution Class Description Source Keywords
2C3Q 1.85 Å EC: 2.5.1.18 HUMAN GLUTATHIONE-S-TRANSFERASE T1-1 W234R MUTANT, COMPLEX WITH S-HEXYLGLUTATHIONE HOMO SAPIENS TRANSFERASE GLUTATHIONE GLUTATHIONE TRANSFERASE T1-1 POLYMORPHISM
Ref.: STRUCTURAL BASIS OF THE SUPPRESSED CATALYTIC ACTIVITY OF WILD-TYPE HUMAN GLUTATHIONE TRANSFERASE T1-1 COMPARED TO ITS W234R MUTANT. J.MOL.BIOL. V. 355 96 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTX A:301;
B:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
392.491 C16 H30 N3 O6 S CCCCC...
IOD A:401;
A:402;
A:403;
A:405;
A:406;
A:407;
A:408;
B:401;
B:402;
B:403;
B:404;
B:405;
B:406;
B:407;
B:408;
B:409;
C:401;
C:402;
C:403;
C:404;
C:405;
C:406;
C:407;
C:408;
D:401;
D:402;
D:403;
D:404;
D:405;
D:406;
D:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2C3Q 1.85 Å EC: 2.5.1.18 HUMAN GLUTATHIONE-S-TRANSFERASE T1-1 W234R MUTANT, COMPLEX WITH S-HEXYLGLUTATHIONE HOMO SAPIENS TRANSFERASE GLUTATHIONE GLUTATHIONE TRANSFERASE T1-1 POLYMORPHISM
Ref.: STRUCTURAL BASIS OF THE SUPPRESSED CATALYTIC ACTIVITY OF WILD-TYPE HUMAN GLUTATHIONE TRANSFERASE T1-1 COMPARED TO ITS W234R MUTANT. J.MOL.BIOL. V. 355 96 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 2C3Q - GTX C16 H30 N3 O6 S CCCCCCSC[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2C3Q - GTX C16 H30 N3 O6 S CCCCCCSC[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2C3Q - GTX C16 H30 N3 O6 S CCCCCCSC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTX; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 GTX 1 1
2 0HH 0.732394 0.978261
3 0HG 0.56962 0.703704
4 CNZ 0.54023 0.716981
5 GSM 0.493151 0.829787
6 AHE 0.486486 0.770833
7 GS8 0.459459 0.666667
8 GDS 0.459459 0.76
9 HGD 0.441558 0.72549
10 BOB 0.43956 0.897959
11 TGG 0.432099 0.770833
12 GSB 0.430233 0.755102
13 ABY 0.425287 0.709091
14 GSO 0.425287 0.74
15 GGL CYW GLY 0.402439 0.795918
16 48T 0.4 0.698113
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C3Q; Ligand: GTX; Similar sites found with APoc: 102
This union binding pocket(no: 1) in the query (biounit: 2c3q.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1TUK PGM None
3 1ZEI CRS None
4 1UO4 PIH None
5 3KP6 SAL None
6 5KQA GSH None
7 4WG0 CHD None
8 3KU0 ADE 0.809717
9 5L4R 73M 1.44928
10 3QLM PLM 1.6129
11 5J3R GSH 1.97044
12 6CB2 OLC 2.42915
13 5MWY YNU 2.42915
14 5L7G 6QE 2.42915
15 3R9V DXC 2.42915
16 4KWD JF2 2.42915
17 5NM7 GLY 2.42915
18 5U19 827 2.42915
19 5U19 SAH 2.42915
20 3OKI OKI 2.57511
21 2JAC GSH 2.72727
22 3V1V GST 2.83401
23 5B0I BOG 2.83401
24 5LX9 OLB 2.83401
25 3L4N GSH 3.14961
26 4G10 GSH 3.23887
27 1YUC EPH 3.23887
28 1YOK P6L 3.23887
29 1ZDU P3A 3.26531
30 5N26 CPT 3.2967
31 5UGW GSH 3.42857
32 5C1M OLC 4
33 5EK3 5PK 4.04858
34 3FPF MTA 4.04858
35 3FPF TNA 4.04858
36 4TR1 GSH 4.34783
37 6MVU K4V 4.45344
38 3OV6 MK0 4.78589
39 4CQM NAP 4.8583
40 4URX FK1 4.86486
41 3L9R L9R 5.10204
42 4O4Z N2O 5.19481
43 4MGA 27L 5.26316
44 5AAV GW5 5.26316
45 2O1O RIS 5.26316
46 3O01 DXC 5.26316
47 3B12 FAH 5.66802
48 1RV1 IMZ 5.88235
49 5HCV 60R 6.07287
50 3LDW IPE 6.07287
51 5GOO FRU 6.07287
52 4AGS GSH 6.15711
53 1DTL BEP 6.8323
54 1JGS SAL 7.24638
55 2GTE VA 7.25806
56 4UMJ BFQ 7.28745
57 2P1C GG3 7.28745
58 4S15 4D8 7.69231
59 3RHC GSH 7.9646
60 2YFB SIN 8.50202
61 1PD2 GSH 8.54271
62 5YWX 93C 8.58586
63 5YWX GSH 8.58586
64 2ON5 GSH 8.73786
65 2OWZ CIT 8.90688
66 3W8S GSH 9.2233
67 4YDQ HFG 9.7166
68 4YDQ ANP 9.7166
69 1NP7 FAD 9.7166
70 3ISO GSH 10.0917
71 5C9J DAO 10.101
72 5APK 76E 10.1215
73 5N7O 69Y 10.4072
74 4WO4 JLS 11
75 3HUJ AGH 11.1111
76 1NNU TCT 11.6667
77 1NNU NAD 11.6667
78 3WD6 GSH 12.5506
79 3N5O GSH 14.8936
80 3C8E GSH 16.1943
81 4F0B GDS 16.5179
82 5UUO GSH 17.004
83 1K0D GSH 17.004
84 2V6K TGG 17.757
85 6GCB GSH 20.2429
86 2YCD GTB 24.7826
87 6F68 GSH 29.2683
88 6F68 4EU 29.2683
89 5H5L GSH 30.6931
90 4ZB6 GDS 31.3901
91 5ECP GSH 31.9838
92 4ZBA GDS 32.287
93 5GZZ GSH 32.5688
94 4XT0 GSH 33.3333
95 2Y69 CHD 33.75
96 3GX0 GDS 33.9535
97 5FHI GSH 34.4262
98 4ZB8 GDS 36.036
99 5F06 GSH 39.8148
100 5F05 GSH 43.3962
101 4PNG GSF 44.1048
102 3WYW GSH 49.537
Pocket No.: 2; Query (leader) PDB : 2C3Q; Ligand: GTX; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 2c3q.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5KBZ 3B2 2.42915
2 2F7A BEZ 2.58621
3 2TOH HBI 2.83401
4 4G19 GSH 2.83401
5 2CIX CEJ 3.23887
6 2F2G HMH 3.61991
7 2Q4X HMH 3.61991
8 4X8D AVI 4.04858
9 5Y02 HBX 4.6729
10 4F7E 0SH 5.10204
11 3L9R L9Q 5.10204
12 5B0W 22B 5.26316
13 1MT1 AG2 5.30973
14 1RM6 PCD 5.66802
15 2H7C COA 5.71956
16 2VVM PRO 6.07287
17 2P4Y C03 6.47773
18 2R40 20E 6.88259
19 3G08 FEE 7.07071
20 5LWY OLB 7.47664
21 5VGS 9A4 9.55414
22 5C9J STE 10.101
23 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 11
24 2WCI GSH 12.5926
Pocket No.: 3; Query (leader) PDB : 2C3Q; Ligand: GTX; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 2c3q.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2GJ3 FAD 1.66667
2 4Q9M 2ZW 3.25203
3 4Q9M FPP 3.25203
4 2XXP DSL 4.04858
5 1QV1 CZH 4.10256
6 3N8K D1X 6.88259
7 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.07071
8 3HKW IX6 8.09717
9 3NNF AKG 8.50202
10 2WUL GSH 9.32203
11 3L0E G58 12.1457
Pocket No.: 4; Query (leader) PDB : 2C3Q; Ligand: GTX; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 2c3q.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1MRH FMC None
2 3AQT RCO 1.63265
3 1ZPD CIT 3.64372
4 5KOD IAC 4.8583
5 5IRN ADP 5.26316
6 4MG9 27K 5.26316
7 1V97 MTE 5.26316
8 2BHW NEX 5.66802
9 1U25 IHS 6.07287
10 4JD3 PLM 6.47773
11 4JD3 COA 6.47773
12 3VRV YSD 8.50202
13 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 11
14 5MWE TCE 15.7143
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