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Receptor
PDB id Resolution Class Description Source Keywords
2Q3M 1.9 Å EC: 2.8.2.- ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF AN A THALIANA PUTATIVE STEROID SULPHOTRANSFERASE ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT STESULPHOTRANSFERASE APO STRUCTURAL GENOMICS PROTEIN STRUCTINITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURAL GENOMICSTRANSFERASE
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLA A:901;
Valid;
none;
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104.061 C3 H4 O4 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q3M 1.9 Å EC: 2.8.2.- ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF AN A THALIANA PUTATIVE STEROID SULPHOTRANSFERASE ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT STESULPHOTRANSFERASE APO STRUCTURAL GENOMICS PROTEIN STRUCTINITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURAL GENOMICSTRANSFERASE
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2Q3M - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Q3M - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MEK - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
2 5MEX - SZZ C10 H17 N O9 S2 C=CC/C(=NO....
3 2Q3M - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 3OH 0.533333 0.619048
4 SIN 0.5 0.722222
5 98J 0.428571 0.608696
6 GUA 0.411765 0.65
7 0L1 0.411765 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q3M; Ligand: MLA; Similar sites found with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 2q3m.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1P6O HPY None
2 2GCE SFC 1.22699
3 1CF2 NAP 1.53374
4 4YKG FAD 1.84049
5 3BEO UD1 1.86667
6 6CZ3 FLJ 1.89394
7 5LU5 M7P 2.03046
8 4ZFL 4NK 2.13675
9 4DQL FAD 2.14724
10 3P2E SAH 2.22222
11 6F7L FAD 2.26244
12 5OCM NAP 2.4055
13 5DOZ NDP 2.45399
14 1F20 FAD 2.45399
15 4L9Z OXL 2.45399
16 4L9Z COA 2.45399
17 1EBG PAH 2.52294
18 1JQ3 AAT 2.7027
19 5OVK NDP 2.73438
20 1YS4 NAP 2.76074
21 3DJF BC3 2.78746
22 5EES NAP 2.83401
23 3UWB BB2 3.24675
24 1F76 FMN 3.37423
25 5O0X FAD 3.43643
26 2GCG NDP 3.68098
27 2O7B HC4 3.68098
28 3FUU ADN 4.05904
29 3I9L N1C 4.26357
30 2AL2 2PG 4.29448
31 2AL2 PEP 4.29448
32 2HK9 NAP 4.36364
33 3VNM SDD 4.43686
34 3Q8U ADP 4.4586
35 3CGB FAD 4.60123
36 4PLT OXM 4.60123
37 4PLT NAI 4.60123
38 2NXE SAM 4.72441
39 2VWT PYR 4.86891
40 2AZ3 CDP 4.87805
41 4TM3 FAD 4.90798
42 1SOW NAD 4.90798
43 2G37 FAD 4.90798
44 1ZQ9 SAM 4.91228
45 3N8K D1X 5.23256
46 1JQD SAH 5.47945
47 4M38 SAH 5.52147
48 1BGQ RDC 5.77778
49 3LXD FAD 5.82822
50 3TKY SAH 5.82822
51 4ZCW 4NG 5.82822
52 1I36 NAP 6.13497
53 4YRY FAD 6.15942
54 2HJR APR 6.44172
55 6FAA ADP 6.44172
56 2YVF NAD 6.74847
57 2YVF FAD 6.74847
58 2YVJ FAD 6.74847
59 3OVR 5SP 7.45614
60 1KPH SAH 7.66551
61 5USZ SKE 7.66871
62 2IVD FAD 7.97546
63 1TPY SAH 8.01394
64 2PT9 2MH 8.41121
65 1EXB NDP 8.89571
66 2B4R NAD 9.20245
67 2HVW DDN 9.23913
68 1VQ2 DDN 9.32642
69 2FK8 SAM 9.43396
70 2I7C AAT 9.54064
71 1PN4 HDC 10.7143
72 4Y1B NAP 10.7362
73 2QRD ATP 12.3711
74 2DYR PEK 15.2941
75 5ZCO PEK 15.2941
76 5EWK P34 19.5
77 5ZJ5 NAI 19.7531
78 3Q87 SAM 21.6
Pocket No.: 2; Query (leader) PDB : 2Q3M; Ligand: MLA; 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: 2q3m.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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