Receptor
PDB id Resolution Class Description Source Keywords
1I1L 2.4 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF ESCHELICHIA COLI BRANCHED-CHAIN AMINO A AMINOTRANSFERASE. ESCHERICHIA COLI AMINOTRANSFERASE HEXAMER PLP 2-METHYLLEUCINE TRANSFERASE
Ref.: STRUCTURES OF ESCHERICHIA COLI BRANCHED-CHAIN AMINO AMINOTRANSFERASE AND ITS COMPLEXES WITH 4-METHYLVAL 2-METHYLLEUCINE: INDUCED FIT AND SUBSTRATE RECOGNIT THE ENZYME. BIOCHEMISTRY V. 40 7453 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLP 2ML A:413;
B:913;
C:1413;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
374.33 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IYE 1.82 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF ESCHELICHIA COLI BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE ESCHERICHIA COLI AMINOTRANSFERASE HEXAMER PLP
Ref.: CRYSTAL STRUCTURES OF BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE COMPLEXED WITH GLUTAMATE AND GLUTARATE: TRUE REACTION INTERMEDIATE AND DOUBLE SUBSTRATE RECOGNITION OF THE ENZYME. BIOCHEMISTRY V. 42 3725 2003
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1I1L - PLP 2ML n/a n/a
2 1IYD - GUA C5 H8 O4 C(CC(=O)O)....
3 1I1M - 4MV C6 H12 O2 CC(C)CCC(=....
4 1IYE - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1I1L - PLP 2ML n/a n/a
2 1IYD - GUA C5 H8 O4 C(CC(=O)O)....
3 1I1M - 4MV C6 H12 O2 CC(C)CCC(=....
4 1IYE - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1L - PLP 2ML n/a n/a
2 1IYD - GUA C5 H8 O4 C(CC(=O)O)....
3 1I1M - 4MV C6 H12 O2 CC(C)CCC(=....
4 1IYE - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLP 2ML; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 2ML 1 1
2 PLP 0A0 0.760563 0.968254
3 PLP SER 0.621622 0.919355
4 LEU PLP 0.594937 0.967742
5 PLP 2TL 0.589744 0.875
6 PLP CYS 0.576923 0.890625
7 PLP BH2 0.5625 0.846154
8 SEP PLP 0.5625 0.904762
9 GLU PLP 0.560976 0.876923
10 TYR PLP 0.511364 0.890625
11 PLP PMP 0.5 0.83871
12 ASP PLP 0.488095 0.809524
13 PLP 2KZ 0.481928 0.830769
14 PLP HSA 0.456522 0.797101
15 CAN PLP 0.455556 0.826087
16 GAB PLP 0.414894 0.818182
17 PLP ALO 0.404494 0.738462
18 ACZ PLP 0.40404 0.850746
Similar Ligands (3D)
Ligand no: 1; Ligand: PLP 2ML; Similar ligands found: 37
No: Ligand Similarity coefficient
1 PLA 0.9501
2 3QP 0.9280
3 C6P 0.9261
4 PGU 0.9213
5 CBA 0.9204
6 ILP 0.9163
7 KET 0.9153
8 PPD 0.9135
9 PM9 0.9110
10 PPE 0.9096
11 PLS 0.9083
12 PMG 0.9062
13 AKB PLP 0.9058
14 CKT 0.9050
15 2BO 0.9013
16 2BK 0.9010
17 TLP 0.9010
18 SER PLP 0.8993
19 EVM 0.8988
20 KOU 0.8988
21 PLP MET 0.8950
22 PY5 0.8944
23 MET PLP 0.8930
24 PDA 0.8912
25 PL6 0.8909
26 MPM 0.8889
27 5PA 0.8868
28 HCP 0.8835
29 PDG 0.8811
30 PY6 0.8741
31 DCS 0.8680
32 PLP 999 0.8673
33 0JO 0.8663
34 PDD 0.8658
35 PLI 0.8637
36 PXG 0.8630
37 QLP 0.8577
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLG 41.7763
2 6XU3 PLG 41.7763
Pocket No.: 2; Query (leader) PDB : 1IYE; Ligand: PGU; 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: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLG 41.7763
2 6XU3 PLG 41.7763
Pocket No.: 4; Query (leader) PDB : 1IYE; Ligand: PGU; 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: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLG 41.7763
2 6XU3 PLG 41.7763
Pocket No.: 6; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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