Receptor
PDB id Resolution Class Description Source Keywords
1KT8 1.9 Å EC: 2.6.1.42 HUMAN BRANCHED CHAIN AMINO ACID AMINOTRANSFERASE (MITOCHONDR THREE DIMENSIONAL STRUCTURE OF ENZYME IN ITS KETIMINE FORM S UBSTRATE L-ISOLEUCINE HOMO SAPIENS FOLD TYPE IV TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN MITOCHONDRIAL BRANCHED AMINOTRANSFERASE REACTION INTERMEDIATES: KETIMINE A PYRIDOXAMINE PHOSPHATE FORMS BIOCHEMISTRY V. 41 11592 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:1003;
A:1004;
A:1005;
B:1001;
B:1002;
B:1006;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
60.052 C2 H4 O2 CC(=O...
GOL B:2001;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
ILP A:400;
B:900;
 Valid;
Valid;
 none;
none;
 submit data
362.315 C14 H23 N2 O7 P CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I60 2.12 Å EC: 2.6.1.42 X-RAY CRYSTAL STRUCTURE AT 2.12A RESOLUTION OF HUMAN MITOCHO BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIC OMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. HOMO SAPIENS FOLD TYPE IV TRANSFERASE
Ref.: STRUCTURALLY DIVERSE MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) LEADS WITH VARYING BINDING IDENTIFIED BY FRAGMENT SCREENING. J.MED.CHEM. V. 59 2452 2016
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
22 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
23 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
24 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
25 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
22 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
23 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
24 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
25 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
26 3UZO - PLP C8 H10 N O6 P Cc1c(c(c(c....
27 3UYY - PLP C8 H10 N O6 P Cc1c(c(c(c....
28 3HT5 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
29 5U3F - 7TS C11 H14 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ILP; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 ILP 1 1
2 TLP 0.791045 0.934426
3 2BO 0.791045 0.934426
4 2BK 0.791045 0.934426
5 PP3 0.710145 0.934426
6 PDD 0.710145 0.934426
7 PDA 0.710145 0.934426
8 PY5 0.694444 0.952381
9 PLS 0.690141 0.888889
10 C6P 0.680556 0.888889
11 PPD 0.680556 0.888889
12 ORX 0.671053 0.876923
13 QLP 0.666667 0.838235
14 PE1 0.662338 0.876923
15 PY6 0.657895 0.923077
16 7XF 0.653333 0.890625
17 PDG 0.653333 0.890625
18 PGU 0.653333 0.890625
19 LPI 0.644737 0.880597
20 IN5 0.642857 0.901639
21 N5F 0.628205 0.876923
22 PL4 0.625 0.876923
23 0PR 0.604938 0.875
24 PLG 0.597222 0.888889
25 76U 0.594937 0.848485
26 KAM 0.590361 0.876923
27 33P 0.586667 0.887097
28 P1T 0.573333 0.848485
29 CBA 0.56962 0.861538
30 EA5 0.567901 0.850746
31 IK2 0.565789 0.820895
32 AQ3 0.563218 0.835821
33 5PA 0.558442 0.848485
34 PLA 0.544304 0.892308
35 PMP 0.544118 0.852459
36 3LM 0.53012 0.893939
37 PMG 0.52439 0.893939
38 HEY 0.518072 0.863636
39 GT1 0.514286 0.761905
40 PSZ 0.511905 0.797101
41 PXP 0.507246 0.786885
42 PL2 0.506024 0.757143
43 PMH 0.5 0.697368
44 RW2 0.494253 0.823529
45 PXG 0.494253 0.859375
46 DCS 0.488095 0.714286
47 CKT 0.4875 0.84375
48 DN9 0.477778 0.791667
49 7TS 0.47619 0.705128
50 9YM 0.471264 0.779412
51 PL8 0.455556 0.733333
52 7B9 0.445652 0.763889
53 PPG 0.43956 0.794118
54 F0G 0.439024 0.790323
55 CAN PLP 0.433333 0.797101
56 PLR 0.428571 0.721311
57 PLP 2KZ 0.423529 0.828125
58 PUS 0.417582 0.666667
59 KOU 0.416667 0.796875
60 0JO 0.409639 0.716418
61 Z98 0.409091 0.776119
62 FEJ 0.409091 0.78125
63 RMT 0.404255 0.764706
64 OJQ 0.402299 0.679487
65 1D0 0.402062 0.823529
66 P0P 0.4 0.737705
67 FEV 0.4 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: ILP; Similar ligands found: 29
No: Ligand Similarity coefficient
1 4LM 0.9182
2 PLP 2ML 0.9163
3 LCS 0.9162
4 EVM 0.9069
5 HCP 0.9039
6 PLP ALO 0.9034
7 L7N 0.8995
8 SER PLP 0.8939
9 3QP 0.8910
10 ASP PLP 0.8902
11 MPM 0.8889
12 PLP 0A0 0.8855
13 PLP CYS 0.8842
14 PLI 0.8800
15 LEU PLP 0.8794
16 PLP 2TL 0.8792
17 PM9 0.8757
18 PPE 0.8734
19 EPC 0.8734
20 PL6 0.8733
21 PLP SER 0.8721
22 PLP SEP 0.8717
23 AN7 0.8697
24 6DF 0.8687
25 MET PLP 0.8664
26 PLP AOA 0.8664
27 PLP GLY 0.8642
28 GLY PLP 0.8638
29 PLP MET 0.8552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I60; Ligand: 67W; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5i60.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLP 24.3902
2 6XU3 PLP 24.3902
Pocket No.: 2; Query (leader) PDB : 5I60; Ligand: 67W; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5i60.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLP 24.3902
2 6XU3 PLP 24.3902
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