Receptor
PDB id Resolution Class Description Source Keywords
3ANY 2.1 Å EC: 4.3.1.7 CRYSTAL STRUCTURE OF ETHANOLAMINE AMMONIA-LYASE FROM ESCHERI COMPLEXED WITH CN-CBL AND (R)-2-AMINO-1-PROPANOL ESCHERICHIA COLI (BETA/ALPHA)8 FOLD COBALT LYASE COBALAMIN TIM BARREL
Ref.: HOW COENZYME B12-DEPENDENT ETHANOLAMINE AMMONIA-LYA WITH BOTH ENANTIOMERS OF 2-AMINO-1-PROPANOL AS SUBS STRUCTURE-BASED RATIONALIZATION. BIOCHEMISTRY V. 50 591 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2A3 A:602;
C:602;
Valid;
Valid;
none;
none;
submit data
75.11 C3 H9 N O C[C@H...
B12 B:601;
D:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
1330.36 C62 H89 Co N13 O14 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ANY 2.1 Å EC: 4.3.1.7 CRYSTAL STRUCTURE OF ETHANOLAMINE AMMONIA-LYASE FROM ESCHERI COMPLEXED WITH CN-CBL AND (R)-2-AMINO-1-PROPANOL ESCHERICHIA COLI (BETA/ALPHA)8 FOLD COBALT LYASE COBALAMIN TIM BARREL
Ref.: HOW COENZYME B12-DEPENDENT ETHANOLAMINE AMMONIA-LYA WITH BOTH ENANTIOMERS OF 2-AMINO-1-PROPANOL AS SUBS STRUCTURE-BASED RATIONALIZATION. BIOCHEMISTRY V. 50 591 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2A3; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 2A1 1 1
2 2A3 1 1
3 SEL 0.5 0.708333
4 DCL 0.473684 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ANY; Ligand: 2A3; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 3any.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M15 ADP 0.02726 0.41577 2.28137
2 1M15 ARG 0.02726 0.41577 2.28137
3 4J7Q B7N 0.04731 0.40308 2.4024
4 3LPP KTL 0.00871 0.41615 2.6616
5 5X7Q BGC 0.01235 0.45311 3.04183
6 3OIG NAD 0.0225 0.41403 3.04183
7 5ML3 DL3 0.02882 0.41055 3.3557
8 3EW2 BTN 0.008288 0.41331 3.7037
9 1YP0 PEF 0.01768 0.41041 3.76569
10 4OES EDT 0.00462 0.41206 3.80228
11 3O75 F1X 0.01564 0.40345 3.80228
12 1G2N EPH 0.02744 0.40272 3.80228
13 2O5L MNR 0.01131 0.41778 3.92157
14 4N7C AEF 0.007342 0.40856 3.97727
15 5D6T NGA 0.008797 0.41164 4.18251
16 1UKQ GLC ACI G6D GLC 0.02893 0.40562 4.41501
17 4HIA FMN 0.01996 0.42357 4.54545
18 3T7V SAM 0.01665 0.41044 4.57143
19 4NMC 2OP 0.04365 0.40251 5.32319
20 4NMC FAD 0.04526 0.40251 5.32319
21 5M67 ADE 0.04767 0.40705 5.70342
22 5M67 NAD 0.04876 0.40683 5.70342
23 2Y88 2ER 0.0259 0.41654 5.7377
24 4YZ5 SLT 0.003382 0.40999 6.46388
25 1MJJ HAL 0.03524 0.40146 6.84932
26 3SAO NKN 0.01046 0.40585 6.875
27 2TPS TPS 0.004505 0.44963 7.04846
28 1NFQ NAI 0.04569 0.40132 8.07692
29 2ZQ0 ACR 0.006557 0.4251 8.36502
30 2Z6D FMN 0.02429 0.40543 8.46154
31 5I2E 67D 0.02667 0.41158 9.30233
32 3WEO ACR GLC GLC GLC GLC 0.01533 0.41732 9.5057
33 3IX8 TX3 0.03997 0.401 9.82659
34 5HJO XD3 0.008732 0.40974 9.88593
35 3HQP OXL 0.01792 0.40717 9.93377
36 5X8Q 82R 0.01613 0.41162 10.0775
37 3GNE FLC 0.03027 0.40016 11.5079
38 4EKQ NPO 0.01887 0.40083 11.7647
39 1CM8 ANP 0.02056 0.40284 11.7871
40 1EBG PAH 0.01544 0.40998 12.5475
41 4XIZ LPP 0.04097 0.40406 12.9412
42 1DR1 NAP 0.02238 0.42492 13.2275
43 4K2G 1OQ 0.03208 0.407 13.5294
44 1NHZ 486 0.0142 0.41188 14.0684
45 5W10 CMP 0.02148 0.40431 14.359
46 2QJY SMA 0.02242 0.41238 14.4385
47 5BV3 M7G 0.004325 0.43472 14.8289
48 2A3I C0R 0.01259 0.41562 15.0198
49 3N1S 5GP 0.00604 0.41679 15.126
50 2IBZ SMA 0.01538 0.41989 25.2336
51 5K2M ADP 0.02785 0.40469 33.9623
Pocket No.: 2; Query (leader) PDB : 3ANY; Ligand: 2A3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3any.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback