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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 GGL 1 1
2 GLU 1 1
3 DGL 1 1
4 DGN 0.62963 0.821429
5 GLN 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 NPI 0.53125 0.923077
11 HGA 0.53125 0.666667
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 NVA 0.5 0.740741
17 API 0.5 0.884615
18 DAS 0.481481 0.846154
19 ASP 0.481481 0.846154
20 TNA 0.463415 0.685714
21 DBB 0.461538 0.692308
22 ABA 0.461538 0.692308
23 DSN 0.461538 0.655172
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 C2N 0.444444 0.666667
31 CYS 0.444444 0.642857
32 NLE 0.4375 0.689655
33 2HG 0.433333 0.653846
34 S2G 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 DLY 0.424242 0.666667
39 MED 0.424242 0.625
40 MET 0.424242 0.625
41 MSE 0.424242 0.606061
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 DHH 0.411765 0.851852
46 LYS 0.411765 0.645161
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 AS2 0.4 0.84
50 5OY 0.4 0.648649
51 ONH 0.4 0.611111
52 2JJ 0.4 0.648649
53 LEU 0.4 0.642857
Ligand no: 2; Ligand: PLP; Similar ligands found: 62
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 F0G 0.564516 0.865385
12 MPM 0.564516 0.814815
13 FEV 0.555556 0.803571
14 KOU 0.555556 0.836364
15 HCP 0.546875 0.77193
16 EVM 0.546875 0.821429
17 6DF 0.545455 0.811321
18 PXL 0.541667 0.659574
19 Z98 0.537313 0.75
20 PXP 0.537037 0.862745
21 PMP 0.527273 0.767857
22 P0P 0.527273 0.916667
23 PL6 0.522388 0.818182
24 GT1 0.517857 0.830189
25 PFM 0.514706 0.803571
26 FEJ 0.514706 0.851852
27 LLP 0.5 0.737705
28 P70 0.5 0.833333
29 PUS 0.479452 0.707692
30 PL5 0.479452 0.775862
31 MPL 0.473684 0.836364
32 PLG 0.46875 0.75
33 IN5 0.46875 0.758621
34 P89 0.466667 0.714286
35 PLP PUT 0.463768 0.672131
36 EQJ 0.460526 0.725806
37 5DK 0.460526 0.725806
38 O1G 0.454545 0.75
39 PLT 0.439024 0.762712
40 X04 0.431034 0.851852
41 PDD 0.426471 0.762712
42 PP3 0.426471 0.762712
43 PDA 0.426471 0.762712
44 P1T 0.426471 0.714286
45 33P 0.42029 0.745763
46 IK2 0.42029 0.714286
47 TLP 0.414286 0.793103
48 2BK 0.414286 0.793103
49 PLS 0.414286 0.779661
50 2BO 0.414286 0.793103
51 5PA 0.414286 0.714286
52 PMH 0.414286 0.619718
53 9TD 0.413793 0.671642
54 PLP 999 0.410959 0.796296
55 PPD 0.408451 0.75
56 C6P 0.408451 0.75
57 QLP 0.405405 0.681818
58 MP5 0.403509 0.666667
59 PLA 0.402778 0.703125
60 PY5 0.402778 0.703125
61 HEY 0.4 0.703125
62 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 with APoc: 83
This union binding pocket(no: 1) in the query (biounit: 3uzo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2BOS GLA GAL GLC NBU None
3 1I0B PEL 1.50602
4 4KVL PLM 1.67598
5 1P9B HDA 1.67598
6 2P4S DIH 1.67598
7 2PZM UDP 1.81818
8 2PZM NAD 1.81818
9 1C3X 8IG 1.8797
10 4G05 JZ3 1.89274
11 2J5V PCA 1.95531
12 6G1O GLV 1.95531
13 1NW4 IMH 2.17391
14 3WMX THR 2.23464
15 2H92 C5P 2.28311
16 1S9A BEZ 2.33463
17 4JUI EGR 2.51397
18 1OBB MAL 2.51397
19 5W3Y ACO 2.55682
20 3BJE URA 2.5788
21 3LGS ADE 2.62172
22 5FJJ MAN 2.7933
23 1Q19 SSC 2.7933
24 4IF4 BEF 2.88462
25 3ZZH NLG 2.9316
26 4ZNO SUC 2.98507
27 4TQK NAG 3.07263
28 3HQP OXL 3.07263
29 6B2W AG2 3.3033
30 4LHD GLY 3.63128
31 5WBF LAC 3.7037
32 2VWT PYR 3.74532
33 1U1J MET 3.91061
34 3QDK QDK 4.18994
35 1YAA MAE 4.18994
36 3B9Q MLI 4.30464
37 1NXJ TLA 4.37158
38 1KDO C 4.40529
39 1N7G NDP 4.46927
40 4UP4 GAL NAG 4.46927
41 4AP9 1PS 4.47761
42 5NM7 GLY 4.51128
43 2BOY BHO 4.72441
44 4ICS TRP GLY 4.7486
45 2GN3 MAN 4.7619
46 5IFK HPA 4.80769
47 3MAN BMA BMA MAN 4.96689
48 1SBR VIB 5
49 2OG2 MLI 5.02793
50 1ZOS MTM 5.21739
51 3BY9 SIN 5.38462
52 3FGZ BEF 5.46875
53 1O9W NAG 5.64972
54 2B6N ALA PRO THR 5.7554
55 1C3M MAN MAN 6.12245
56 3VY6 BGC BGC 6.38298
57 3QPB R1P 6.38298
58 1G2O IMH 7.08955
59 2DTJ THR 7.30337
60 5TBS ADE 7.31707
61 3KVY URA 7.44337
62 5XQL C2E 7.90378
63 1TDF NAP 7.91139
64 2NUO BGC 8.19672
65 2HYQ MAN MAN 8.19672
66 2NU5 NAG 8.19672
67 2HYR BGC GLC 8.19672
68 2GUC MAN 8.19672
69 2GUD MAN 8.19672
70 5E5U MLI 8.71212
71 3ITJ CIT 9.1716
72 2BS3 CIT 9.21788
73 1G0H IPD 9.52381
74 2VOH CIT 10.1911
75 3PA8 621 10.2362
76 5AOA PPI 10.4895
77 1LTT GAL BGC 10.6796
78 1I2L DCS 10.7807
79 1LK7 DER 10.917
80 5K3W PLP 12.1406
81 3DAA PDD 17.3285
82 1IZC PYR 17.6991
83 2I5F 5IP 22.9358
Pocket No.: 2; Query (leader) PDB : 3UZO; Ligand: PLP; Similar sites found with APoc: 63
This union binding pocket(no: 2) in the query (biounit: 3uzo.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC NBU None
2 2BOS GLA GAL GLC None
3 1I0B PEL 1.50602
4 3GRU AMP 1.69492
5 6GAR FAD 1.7192
6 1C3X 8IG 1.8797
7 4WZ8 3W7 1.95531
8 6G1O GLV 1.95531
9 1REO FAD 1.95531
10 3AB1 FAD 2.23464
11 1C0I BE2 2.23464
12 1C0I FAD 2.23464
13 1ZK7 FAD 2.23464
14 4E5N NAD 2.42424
15 1GPE FAD 2.51397
16 2IVD FAD 2.51397
17 4JUI EGR 2.51397
18 1X87 NAD 2.51397
19 3BJE URA 2.5788
20 3LGS ADE 2.62172
21 5FJJ MAN 2.7933
22 5UFN SAH 2.94118
23 3LZW FAD 3.01205
24 6GNC FAD 3.06122
25 2FXU ATP 3.07263
26 2A3Z ATP 3.07263
27 4B1W ATP 3.07263
28 4B1V LAB 3.07263
29 5YPU ATP 3.07263
30 4PL8 ATP 3.07263
31 3HQP OXL 3.07263
32 6B2W AG2 3.3033
33 2Z3Y F2N 3.35196
34 4LHD GLY 3.63128
35 5WBF LAC 3.7037
36 4CBX ATP 3.93701
37 4Z94 ATP 3.98773
38 3T34 GDP 4.46927
39 1RM0 D6P 4.46927
40 5IFK HPA 4.80769
41 3MAN BMA BMA MAN 4.96689
42 2ZJ1 ARJ 5.02793
43 2ZJ1 NAD 5.02793
44 1VMK GUN 5.05415
45 4BVA NDP 5.37313
46 5BUK FAD 5.58659
47 2RGJ FAD 5.86592
48 5B47 PYR 5.86592
49 4FWE FAD 6.70391
50 3KVY URA 7.44337
51 6GAS FAD 7.85498
52 4M73 M72 8.01187
53 4M73 SAH 8.01187
54 1Z0N BCD 8.33333
55 2PAV ATP 8.63309
56 1I2L DCS 10.7807
57 1J39 UPG 10.8262
58 1Q9I FAD 12.0112
59 1Q9I TEO 12.0112
60 5K3W PLP 12.1406
61 3SJH LAR 14.8148
62 3DAA PDD 17.3285
63 2D1K ATP 21.875
Pocket No.: 3; Query (leader) PDB : 3UZO; Ligand: GLU; Similar sites found with APoc: 45
This union binding pocket(no: 3) in the query (biounit: 3uzo.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6EK3 OUL 1.35747
2 5C9P FUC 1.67598
3 2HIM ASN 1.67598
4 1H74 ILE 1.68919
5 5NG7 SER 2.00669
6 4IPN 1FT 2.23464
7 1QH8 HCA 2.23464
8 3VEH 0GA 2.23464
9 4YH2 GSH 2.25225
10 1LBZ FBP 2.38095
11 2AF6 BRU 2.71318
12 1SZO CAX 2.72374
13 1M0S CIT 2.73973
14 1PIG BGC GLC 2.7933
15 5T52 NGA 2.89256
16 2Q8M AMP 3.01205
17 1DNP MHF 3.07263
18 3A2Q ACA ACA 3.35196
19 3TY3 GGG 3.35196
20 2BES RES 3.48837
21 4U60 SIA GAL NGA 3.57143
22 1O8B ABF 3.65297
23 4A59 AMP 3.91061
24 5BW4 SAM 4.18994
25 2JK0 ASP 4.30769
26 3O2K QRP 4.46927
27 2GMP NAG MAN 4.7619
28 2WPB ZZI 4.93421
29 1VMK GUN 5.05415
30 1H8P PC 5.50459
31 4WBD CIT 5.58659
32 5ZI9 FLC 5.76923
33 3DTU DXC 6.14525
34 2X1E X1E 6.44258
35 1ZGS XMM 6.70391
36 3N6M GTP 6.70391
37 1ORR NAD 7.20461
38 2GUE NAG 8.19672
39 5Y02 HBX 8.41121
40 1IXI 2HP 8.72274
41 3U7Q HCA 9.49721
42 1GXS DKA 10.1266
43 1GXS BEZ 10.1266
44 5XH2 NPO 10.3053
45 1LOB MMA 19.2308
Pocket No.: 4; Query (leader) PDB : 3UZO; Ligand: PLP; Similar sites found with APoc: 31
This union binding pocket(no: 4) in the query (biounit: 3uzo.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6EK3 OUL 1.35747
2 5GVL GI8 2.23464
3 5GVL PLG 2.23464
4 3G5S FAD 2.23464
5 3ZUY TCH 2.47678
6 2C7G FAD 2.51397
7 6DEF GCP 2.7933
8 5LY1 PPI 2.7933
9 5ERG SAM 2.7933
10 5T52 A2G 2.89256
11 5T52 NGA 2.89256
12 2A40 ATP 3.07263
13 4B1V ATP 3.07263
14 2R75 01G 3.25444
15 2FF6 ATP 3.33333
16 3TY3 GGG 3.35196
17 5TTJ FAD 3.63128
18 2PID YSA 4.49438
19 6ARJ SAH 4.58453
20 5KVS NAP 5.02793
21 1H8P PC 5.50459
22 5YEE ATP 5.88235
23 4WKB TDI 6.14754
24 5MBX FAD 6.42458
25 5MBX SP5 6.42458
26 2X1E X1E 6.44258
27 4GID 0GH 6.70391
28 1TDF FAD 7.91139
29 1IXI 2HP 8.72274
30 3PA8 621 10.2362
31 3MN5 ATP 10.5263
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