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Receptor
PDB id Resolution Class Description Source Keywords
5IWQ 2 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF ASPARTATE AMINOTRANSFERASE (ASPAT) FROM CORYNEBACTERIUM GLUTAMICUM ATCC 13032 CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) AMINOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO A NOVEL CLASS OF ASPARTATE AMINOTRANSFERASE FROM CORYNEBACTERIUM GLUTAMICUM. PLOS ONE V. 11 58402 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
A:506;
A:503;
B:505;
B:507;
B:504;
B:503;
B:506;
A:504;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PLP B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
FLC B:502;
Invalid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IWQ 2 Å EC: 2.6.1.1 CRYSTAL STRUCTURE OF ASPARTATE AMINOTRANSFERASE (ASPAT) FROM CORYNEBACTERIUM GLUTAMICUM ATCC 13032 CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) AMINOTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO A NOVEL CLASS OF ASPARTATE AMINOTRANSFERASE FROM CORYNEBACTERIUM GLUTAMICUM. PLOS ONE V. 11 58402 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5IWQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5IWQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5IWQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 5IWQ; Ligand: PLP; Similar sites found with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 5iwq.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2FNU PMP UD1 1.33333
2 5TXR PLP 1.38249
3 4LNL PLG 1.5015
4 4LNL 2BK 1.5015
5 4LNL 2BO 1.5015
6 5W19 9TD 1.6129
7 2TPL HPP 1.6129
8 6ECG PM9 1.6129
9 2HOX P1T 1.63934
10 2FYF PLP 1.75879
11 3DR4 G4M 1.79028
12 1JS3 PLP 142 1.84332
13 2PO3 T4K 1.88679
14 1MDZ PLP 2.03562
15 1MDZ DCS 2.03562
16 5VEQ PMP 2.18978
17 5K8B PDG 2.23325
18 1ELU PDA 2.30769
19 1ELU CSS 2.30769
20 1DJ9 KAM 2.34375
21 1XI9 PLP 2.46305
22 4R5Z SIN 2.53456
23 4R5Z PMP 2.53456
24 2R4J 13P 2.53456
25 2R4J FAD 2.53456
26 1O69 X04 2.53807
27 2Z9V PXM 2.55102
28 3BWN PMP 2.55754
29 3BWN PMP PHE 2.55754
30 3B8X G4M 2.82051
31 4XCP PLM 2.94118
32 1E5F PLP 2.9703
33 5AHO TLA 2.99539
34 4CIB 7UZ 2.99539
35 2WTX VDO 2.99539
36 2OGA PGU 3.00752
37 4WXG 2BO 3.03738
38 6EWR PMP 3.0445
39 3ZRR PXG 3.125
40 4DO1 ANN 3.17073
41 4ZM4 PLP 3.22581
42 2WK9 PLG 3.3419
43 2WK9 PLP 3.3419
44 1LW4 PLP 3.45821
45 1LW4 TLP 3.45821
46 1FC4 AKB PLP 3.49127
47 2XBN PMP 3.51288
48 5W70 9YM 3.68664
49 4IY7 KOU 3.77834
50 4IY7 0JO 3.77834
51 4IYO 0JO 3.77834
52 4ZAH T5K 3.78788
53 5EW0 3C7 3.84615
54 6CZY PMP 3.8674
55 4K2M O1G 3.91705
56 3WGC PLG 4.10557
57 6B8O PSF 4.14201
58 1U08 PLP 4.14508
59 3VP6 HLD 4.14747
60 4E1O PLP PVH 4.14747
61 1OCU PIB 4.32099
62 5O2J 2PO 4.3956
63 4M2K PLP 4.4335
64 3FRK TQP 4.55764
65 5LQ8 GB 4.60993
66 1C7O PPG 4.7619
67 5GVL PLG 4.83871
68 5GVL GI8 4.83871
69 1DFO PLG 5.03597
70 5UY8 AMZ 5.06912
71 5UY8 8UM 5.06912
72 1LC8 33P 5.49451
73 5M3Z NLE 5.52764
74 5M3Z PLP 5.52764
75 5M3Z PY6 5.52764
76 4E3Q PMP 5.52995
77 5W71 9YM 5.76037
78 5W71 PLP 5.76037
79 2X5F PLP 6.04651
80 5LLT DND 6.10329
81 5X2Z 3LM 6.28141
82 5X30 7XF 6.28141
83 5X30 4LM 6.28141
84 1WYV PLP AOA 6.621
85 2B6N ALA PRO THR 6.83453
86 5U23 TQP 7.06806
87 2QRY TPS 7.27273
88 1M7Y PPG 7.37327
89 5ODQ FAD 7.56014
90 6DND PLP 8.0292
91 3EI9 PL6 8.10185
92 6CD1 PLS 8.29493
93 4FL0 PLP 8.75576
94 6C92 EQJ 9.04255
95 6C8T EQJ 9.04255
96 6C9B EGV 9.04255
97 2R5E QLP 10.3687
98 2R5C C6P 10.4895
99 1GEX PLP HSA 10.9551
100 1UU1 PMP HSA 11.0448
101 4JE5 PMP 11.0599
102 4JE5 PLP 11.0599
103 6C3C EJ1 11.2903
104 3CQ5 PMP 11.9241
105 1B9I PXG 12.1134
106 2HJ9 AI2 12.6697
107 3NUB UD0 12.8134
108 4RKC PMP 13.5945
109 2X5D PLP 15.2913
110 2JFZ DGL 15.6863
111 1GDE GLU PLP 25.4499
112 2ZC0 PMP 28.0098
113 2R2N PMP 28.4706
114 2R2N KYN 28.4706
115 5T4J PLP ABU 28.7671
116 2ZYJ PGU 31.738
Pocket No.: 2; Query (leader) PDB : 5IWQ; Ligand: PLP; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 5iwq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1VJO PLP 2.03562
2 2AY3 MPP 2.28426
3 2A2C NG1 2.53456
4 2A2C ADP 2.53456
5 6EQS BV8 2.54545
6 4X7G 3Y8 3.98406
7 5TS5 FAD 4.37788
8 5O4J SAH 4.37956
9 5O4J 9KH 4.37956
10 2IO8 ADP 4.83871
11 4C1K PEP 4.96183
12 3ORF NAD 5.57769
13 3OJI PYV 6.34921
14 5DOZ NDP 6.45161
15 2VVL FAD 6.68203
16 3S5W FAD 6.68203
17 4TO8 FLC 7.53425
18 2VHW NAI 7.95756
19 6AMI TRP 10.3535
20 1Z6K OAA 10.9215
21 4DNJ ANN 11.165
22 3DER ALA LYS 13.913
23 2JFZ 003 15.6863
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