Receptor
PDB id Resolution Class Description Source Keywords
1FC4 2 Å EC: 2.3.1.29 2-AMINO-3-KETOBUTYRATE COA LIGASE ESCHERICHIA COLI 2-AMINO-3-KETOBUTYRATE COA LIGASE PYRIDOXAL PHOSPHATE COENTRANSFERASE STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERISTRUCTURAL GENOMICS INITIATIVE BSGI
Ref.: THREE-DIMENSIONAL STRUCTURE OF 2-AMINO-3-KETOBUTYRA LIGASE FROM ESCHERICHIA COLI COMPLEXED WITH A PLP-S INTERMEDIATE: INFERRED REACTION MECHANISM. BIOCHEMISTRY V. 40 5151 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKB PLP A:1200;
B:1202;
Valid;
Valid;
none;
none;
submit data
348.248 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FC4 2 Å EC: 2.3.1.29 2-AMINO-3-KETOBUTYRATE COA LIGASE ESCHERICHIA COLI 2-AMINO-3-KETOBUTYRATE COA LIGASE PYRIDOXAL PHOSPHATE COENTRANSFERASE STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERISTRUCTURAL GENOMICS INITIATIVE BSGI
Ref.: THREE-DIMENSIONAL STRUCTURE OF 2-AMINO-3-KETOBUTYRA LIGASE FROM ESCHERICHIA COLI COMPLEXED WITH A PLP-S INTERMEDIATE: INFERRED REACTION MECHANISM. BIOCHEMISTRY V. 40 5151 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FC4 - AKB PLP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FC4 - AKB PLP n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1FC4 - AKB PLP n/a n/a
2 3A2B - SER PLP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKB PLP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AKB PLP 1 1
2 PLP GLY 0.657143 0.927273
3 PLP AOA 0.512821 0.809524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FC4; Ligand: AKB PLP; Similar sites found: 95
This union binding pocket(no: 1) in the query (biounit: 1fc4.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5K8B PDG 0.0004755 0.45659 0.997506
2 3E2Y PMP 0.00004528 0.4669 1.24688
3 1ELU PDA 0.0002796 0.46024 1.49626
4 1ELU CSS 0.001675 0.43083 1.49626
5 2X5F PLP 0.001642 0.40408 1.49626
6 2HOX P1T 0.002593 0.4187 1.74564
7 1ZC9 PMP 0.003524 0.41298 1.74564
8 3B1E P1T 0.001766 0.41014 1.78571
9 4AZJ SEP PLP 0.00001742 0.49343 1.94444
10 2R5C C6P 0.0003476 0.45839 1.99501
11 2R5E QLP 0.0004447 0.45377 1.99501
12 1Z6K OAA 0.007947 0.41554 2.04778
13 2YJP CYS 0.01523 0.41159 2.06186
14 1PMO PLR 0.0002299 0.44457 2.24439
15 3RDE OYP 0.00826 0.40067 2.24439
16 2OGA PGU 0.001063 0.43942 2.25564
17 2FYF PLP 0.00000419 0.58328 2.26131
18 1JS3 PLP 142 0.0001537 0.47138 2.49377
19 1XI9 PLP 0.001848 0.45256 2.49377
20 2ZYJ PGU 0.002056 0.43545 2.51889
21 5U23 TQP 0.005567 0.42157 2.6178
22 4E1O PLP PVH 0.0003143 0.46444 2.74314
23 5KGS 6SR 0.007337 0.42884 2.74314
24 3PDB PMP 0.0008992 0.41478 2.74314
25 3PD6 PMP 0.001487 0.40394 2.74314
26 1GZ4 FUM 0.0196 0.40322 2.99252
27 5DDW 5B6 0.007252 0.40313 2.99252
28 4HVK PMP 0.000003279 0.48714 3.14136
29 4BA5 PXG 0.00186 0.43309 3.26797
30 3BWN PMP 0.00013 0.44883 3.58056
31 3BWN PMP PHE 0.001378 0.43452 3.58056
32 1U08 PLP 0.0001637 0.43883 3.62694
33 5W70 9YM 0.0005238 0.4507 3.74065
34 3FRK TQP 0.005219 0.42284 4.02145
35 2Z9V PXM 0.0001367 0.51563 4.08163
36 1B9I PXG 0.0005946 0.45423 4.12371
37 1GCK ASP PLP 0.004153 0.41357 4.15584
38 1UU1 PMP HSA 0.0003753 0.44033 4.1791
39 3EI9 PL6 0.001068 0.40877 4.2394
40 1CL2 PPG 0.00153 0.43059 4.3038
41 1M32 PLP 0.00005185 0.54074 4.37158
42 1E5F PLP 0.0004884 0.44073 4.73815
43 4ZM4 PLP 0.001356 0.41541 4.73815
44 4ZM4 P3B 0.005126 0.40788 4.73815
45 5DJ3 5DK 0.0002111 0.46547 4.78723
46 1M7Y PPG 0.002806 0.43374 4.98753
47 1VJO PLP 0.0001282 0.4852 5.08906
48 4M2K PLP 0.0002886 0.42326 5.23691
49 2FNU PMP UD1 0.002909 0.44051 5.33333
50 5GVL GI8 0.00004356 0.52891 5.73566
51 5GVL PLG 0.00004356 0.52891 5.73566
52 1WYV PLP AOA 0.003904 0.40722 5.73566
53 3B8X G4M 0.00112 0.45718 5.89744
54 4ZSY RW2 0.001976 0.42771 5.98504
55 1GEX PLP HSA 0.0001538 0.48385 6.17978
56 3VP6 HLD 0.0003685 0.46522 6.23441
57 4JE5 PMP 0.00177 0.44819 6.48379
58 4JE5 PLP 0.002124 0.44437 6.48379
59 4E3Q PMP 0.0004142 0.42325 7.4813
60 2R2N PMP 0.0006432 0.46388 7.73067
61 5WYF ILP 0.004529 0.41021 8.22943
62 4LNL PLG 0.0001539 0.45319 8.40841
63 4LNL 2BO 0.0002247 0.45276 8.40841
64 4FL0 PLP 0.001267 0.45004 8.4788
65 3CQ5 PMP 0.0001391 0.42703 9.21409
66 5W71 9YM 0.002487 0.44804 9.47631
67 5W71 PLP 0.0007204 0.43745 9.47631
68 4B98 PXG 0.000159 0.46564 9.97506
69 4IYO 0JO 0.000232 0.46597 10.0756
70 4IY7 KOU 0.0002337 0.45679 10.0756
71 4IY7 0JO 0.0002447 0.4559 10.0756
72 1LW4 TLP 0.000845 0.43962 10.6628
73 1LW4 PLP 0.0005176 0.43909 10.6628
74 3ZRR PXG 0.000001993 0.55519 10.6771
75 4WXG 2BO 0.00001667 0.52241 11.6822
76 4R5Z PMP 0.0001141 0.45271 11.7166
77 4R5Z SIN 0.0001971 0.4135 11.7166
78 3ITJ FAD 0.03455 0.4007 12.1302
79 1MDZ PLP 0.001029 0.45623 13.2316
80 1MDZ DCS 0.001102 0.45621 13.2316
81 1MLY ACZ PLP 0.005673 0.40408 13.986
82 3WGC PLG 0.0001886 0.45625 14.956
83 4ZAH T5K 0.0006393 0.40102 15.9601
84 1LC8 33P 0.0001603 0.42423 17.7057
85 1DFO PLG 0.0000137 0.51904 17.9856
86 1GDE GLU PLP 0.002929 0.41643 22.365
87 5X2Z 3LM 0.0005617 0.45889 23.3668
88 5X30 7XF 0.0003493 0.45608 23.3668
89 5X30 4LM 0.001005 0.43234 23.3668
90 4UOX PUT 0.006737 0.40797 23.9401
91 4UOX PLP 0.01101 0.4058 23.9401
92 2ZC0 PMP 0.0004197 0.45726 26.1845
93 2WK9 PLG 0.000000001436 0.72276 40.617
94 2WK9 PLP 0.00000004407 0.65069 40.617
95 2XBN PMP 0.00000264 0.56217 47.3815
96 1DJ9 KAM 0.0000005713 0.59065 50
Pocket No.: 2; Query (leader) PDB : 1FC4; Ligand: AKB PLP; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1fc4.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LCF OXL 0.01181 0.41224 1.49626
2 1RYO OXL 0.006858 0.42638 1.83486
3 4K2M O1G 0.0009204 0.42219 1.99501
4 1W6P NDG GAL 0.02749 0.40422 2.98507
5 5IWQ PLP 0.00192 0.40433 3.49127
6 4RKC PMP 0.002058 0.40394 3.76884
7 1AJS PLA 0.0034 0.41738 3.99003
8 1SFF IK2 0.004548 0.40667 3.99003
9 1G8S MET 0.02101 0.40848 4.34783
10 5G4J EXT 0.002068 0.42493 4.48878
11 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.0274 0.40049 4.65116
12 1WB4 SXX 0.02651 0.40334 5.38721
13 2O1O RIS 0.02645 0.4027 5.97826
14 4AOA IK2 0.001393 0.41703 6.98254
15 4ADC PLP 0.002825 0.42085 7.73067
16 1C7O PPG 0.006508 0.40007 9.02256
17 1H6H PIB 0.008616 0.4207 9.79021
18 5G09 6DF 0.004482 0.40694 11.2219
19 3FQ8 PMP 0.003995 0.41436 22.9426
Feedback