Receptor
PDB id Resolution Class Description Source Keywords
3UZO 2 Å EC: 2.6.1.42 CRYSTAL STRUCTURES OF BRANCHED-CHAIN AMINOTRANSFERASE FROM D RADIODURANS COMPLEXES WITH ALPHA-KETOISOCAPROATE AND L-GLUTS UGGEST ITS RADIO-RESISTANCE FOR CATALYSIS DEINOCOCCUS RADIODURANS BCAT AMINO-ACID BIOSYNTHESIS AMINOTRANSFERASE BRANCHED-CHACID BIOSYNTHESIS PYRIDOXAL PHOSPHATE TRANSFERASE L-GLUT
Ref.: CRYSTAL STRUCTURES OF COMPLEXES OF THE BRANCHED-CHA AMINOTRANSFERASE FROM DEINOCOCCUS RADIODURANS WITH ALPHA-KETOISOCAPROATE AND L-GLUTAMATE SUGGEST THE R RESISTANCE OF THIS ENZYME FOR CATALYSIS J.BACTERIOL. V. 194 6206 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU A:600;
B:500;
Valid;
Valid;
none;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
PLP A:371;
B:372;
Valid;
Valid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UZO 2 Å EC: 2.6.1.42 CRYSTAL STRUCTURES OF BRANCHED-CHAIN AMINOTRANSFERASE FROM D RADIODURANS COMPLEXES WITH ALPHA-KETOISOCAPROATE AND L-GLUTS UGGEST ITS RADIO-RESISTANCE FOR CATALYSIS DEINOCOCCUS RADIODURANS BCAT AMINO-ACID BIOSYNTHESIS AMINOTRANSFERASE BRANCHED-CHACID BIOSYNTHESIS PYRIDOXAL PHOSPHATE TRANSFERASE L-GLUT
Ref.: CRYSTAL STRUCTURES OF COMPLEXES OF THE BRANCHED-CHA AMINOTRANSFERASE FROM DEINOCOCCUS RADIODURANS WITH ALPHA-KETOISOCAPROATE AND L-GLUTAMATE SUGGEST THE R RESISTANCE OF THIS ENZYME FOR CATALYSIS J.BACTERIOL. V. 194 6206 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3UZO - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 3UYY - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3UZO - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 3UYY - PLP C8 H10 N O6 P Cc1c(c(c(c....
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
Ligand no: 1; Ligand: GLU; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU 1 1
2 DGL 1 1
3 GGL 1 1
4 GLN 0.62963 0.821429
5 DGN 0.62963 0.821429
6 ONL 0.586207 0.821429
7 UN1 0.566667 0.96
8 11C 0.566667 0.96
9 HCS 0.555556 0.714286
10 HGA 0.53125 0.666667
11 NPI 0.53125 0.923077
12 HSE 0.518519 0.758621
13 DAB 0.518519 0.666667
14 MEQ 0.515152 0.71875
15 3O3 0.513514 0.727273
16 API 0.5 0.884615
17 NVA 0.5 0.740741
18 ASP 0.481481 0.846154
19 DAS 0.481481 0.846154
20 TNA 0.463415 0.685714
21 ABA 0.461538 0.692308
22 DSN 0.461538 0.655172
23 DBB 0.461538 0.692308
24 SER 0.461538 0.655172
25 RGP 0.459459 0.648649
26 ORN 0.451613 0.689655
27 HOZ 0.451613 0.666667
28 AE5 0.447368 0.727273
29 DCY 0.444444 0.642857
30 CYS 0.444444 0.642857
31 C2N 0.444444 0.666667
32 NLE 0.4375 0.689655
33 S2G 0.433333 0.653846
34 2HG 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 MET 0.424242 0.625
39 MSE 0.424242 0.606061
40 DLY 0.424242 0.666667
41 MED 0.424242 0.625
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 LYS 0.411765 0.645161
46 DHH 0.411765 0.851852
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 LEU 0.4 0.642857
50 5OY 0.4 0.648649
51 AS2 0.4 0.84
52 2JJ 0.4 0.648649
53 ONH 0.4 0.611111
Ligand no: 2; Ligand: PLP; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 MPM 0.564516 0.814815
12 KOU 0.555556 0.836364
13 HCP 0.546875 0.77193
14 6DF 0.545455 0.811321
15 PXL 0.541667 0.659574
16 Z98 0.537313 0.75
17 PXP 0.537037 0.862745
18 PMP 0.527273 0.767857
19 P0P 0.527273 0.916667
20 PL6 0.522388 0.818182
21 GT1 0.517857 0.830189
22 PFM 0.514706 0.803571
23 LLP 0.5 0.737705
24 PL5 0.479452 0.775862
25 PUS 0.479452 0.707692
26 MPL 0.473684 0.836364
27 PLG 0.46875 0.75
28 IN5 0.46875 0.758621
29 P89 0.466667 0.714286
30 PLP PUT 0.463768 0.684211
31 5DK 0.460526 0.725806
32 O1G 0.454545 0.75
33 PLP ABU 0.450704 0.706897
34 PLT 0.439024 0.762712
35 X04 0.431034 0.851852
36 PP3 0.426471 0.762712
37 P1T 0.426471 0.714286
38 PDD 0.426471 0.762712
39 PDA 0.426471 0.762712
40 IK2 0.42029 0.714286
41 33P 0.42029 0.745763
42 2BO 0.414286 0.793103
43 PLS 0.414286 0.779661
44 PMH 0.414286 0.619718
45 5PA 0.414286 0.714286
46 TLP 0.414286 0.793103
47 2BK 0.414286 0.793103
48 C6P 0.408451 0.75
49 PPD 0.408451 0.75
50 QLP 0.405405 0.681818
51 MP5 0.403509 0.666667
52 PY5 0.402778 0.703125
53 PLA 0.402778 0.703125
54 HEY 0.4 0.703125
55 PLP PHE 0.4 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UZO; Ligand: GLU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3uzo.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UZO; Ligand: PLP; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 3uzo.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GRU AMP 0.01657 0.404 1.69492
2 1N4W FAD 0.03275 0.4101 1.95531
3 1REO FAD 0.03896 0.40275 1.95531
4 4E5N NAD 0.02513 0.40434 2.42424
5 1GPE FAD 0.03122 0.4128 2.51397
6 1X87 NAD 0.01889 0.40125 2.51397
7 3LGS ADE 0.0153 0.40538 2.62172
8 5FJJ MAN 0.003524 0.44909 2.7933
9 2Z3Y F2N 0.03849 0.40643 3.35196
10 4CBX ATP 0.00441 0.42646 3.93701
11 4Z94 ATP 0.008386 0.40944 3.98773
12 4BVA NDP 0.02357 0.40573 5.37313
13 5BUK FAD 0.04015 0.40628 5.58659
14 2RGJ FAD 0.01584 0.41665 5.86592
15 4FWE FAD 0.02603 0.41529 6.70391
16 5MX4 HPA 0.006484 0.42839 7.29614
17 4M73 SAH 0.03093 0.40509 8.01187
18 1I2L DCS 0.00000006694 0.55935 10.7807
19 1J39 UPG 0.01882 0.40691 10.8262
20 1Q9I TEO 0.04123 0.41346 12.0112
21 5K3W PLP 0.00000001588 0.67318 12.1406
22 4B1Y ATP 0.01108 0.41087 12.5
23 3SJH LAR 0.02399 0.40296 14.8148
24 3DAA PDD 0.000000001189 0.60466 17.3285
Pocket No.: 3; Query (leader) PDB : 3UZO; Ligand: GLU; Similar sites found: 22
This union binding pocket(no: 3) in the query (biounit: 3uzo.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2J5V PCA 0.01328 0.41817 1.95531
2 2AF6 BRU 0.03925 0.40136 2.71318
3 1SZO CAX 0.03008 0.40748 2.72374
4 1M0S CIT 0.03001 0.40158 2.73973
5 5FJJ MAN 0.007276 0.4445 2.7933
6 2BES RES 0.01801 0.40515 3.48837
7 4U60 SIA GAL NGA 0.03291 0.40176 3.57143
8 1N7G NDP 0.02953 0.40073 4.46927
9 2GMP NAG MAN 0.03145 0.40054 4.7619
10 3FGZ BEF 0.01629 0.40956 5.46875
11 1H8P PC 0.03346 0.40405 5.50459
12 3DTU DXC 0.02515 0.41332 6.14525
13 1ORR NAD 0.007695 0.40003 7.20461
14 5MX4 HPA 0.02499 0.4127 7.29614
15 2GUE NAG 0.02101 0.40794 8.19672
16 1GXS DKA 0.03367 0.40457 10.1266
17 3PA8 621 0.0162 0.41975 10.2362
18 5AOA PPI 0.008625 0.41609 10.4895
19 1I2L DCS 0.000001167 0.57121 10.7807
20 5K3W PLP 0.000000036 0.53536 12.1406
21 3DAA PDD 0.000000003564 0.67196 17.3285
22 1LOB MMA 0.02912 0.40845 19.2308
Pocket No.: 4; Query (leader) PDB : 3UZO; Ligand: PLP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3uzo.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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