Receptor
PDB id Resolution Class Description Source Keywords
4UHO 1.24 Å EC: 2.6.1.18 CHARACTERIZATION OF A NOVEL TRANSAMINASE FROM PSEUDOMONAS SP. STRAIN AAC PSEUDOMONAS SP. TRANSFERASE BIOCATALYSIS AMINOTRANSFERASE PYRIDOXAL-5-prime -PH
Ref.: A BETA-ALANINE CATABOLISM PATHWAY CONTAINING A HIGH PROMISCUOUS OMEGA-TRANSAMINASE IN THE 12-AMINODODEC DEGRADING PSEUDOMONAS SP. STRAIN AAC. APPL.ENVIRON.MICROBIOL. V. 82 3846 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1451;
A:1454;
A:1452;
A:1453;
A:1455;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EOH A:1462;
Invalid;
none;
submit data
46.068 C2 H6 O CCO
EDO A:1458;
A:1457;
A:1459;
A:1456;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
UNL A:1463;
Invalid;
none;
submit data
n/a NULL NULL
PEG A:1461;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
MG A:1449;
A:1450;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PLP A:1460;
Valid;
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
4UHO 1.24 Å EC: 2.6.1.18 CHARACTERIZATION OF A NOVEL TRANSAMINASE FROM PSEUDOMONAS SP. STRAIN AAC PSEUDOMONAS SP. TRANSFERASE BIOCATALYSIS AMINOTRANSFERASE PYRIDOXAL-5-prime -PH
Ref.: A BETA-ALANINE CATABOLISM PATHWAY CONTAINING A HIGH PROMISCUOUS OMEGA-TRANSAMINASE IN THE 12-AMINODODEC DEGRADING PSEUDOMONAS SP. STRAIN AAC. APPL.ENVIRON.MICROBIOL. V. 82 3846 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4UHM - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4UHN - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4UHO - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UHM - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4UHN - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4UHO - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 4BQ0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
5 4B9B - PLP C8 H10 N O6 P Cc1c(c(c(c....
6 4B98 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
7 3A8U - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UHM - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4UHN - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4UHO - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 4BQ0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 4UHO; Ligand: PLP; Similar sites found: 71
This union binding pocket(no: 1) in the query (biounit: 4uho.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5W71 9YM 0.002817 0.47726 1.59091
2 5W71 PLP 0.0007161 0.47689 1.59091
3 1PMO PLR 0.00189 0.44855 1.71674
4 1AJS PLA 0.02146 0.41044 1.94175
5 1MDZ PLP 0.01019 0.43818 2.03562
6 1MDZ DCS 0.01071 0.43818 2.03562
7 1M32 PLP 0.002736 0.43447 2.18579
8 3NUB UD0 0.001259 0.48538 2.22841
9 4BNU 9KQ 0.03157 0.40017 2.23048
10 4E1O PLP PVH 0.007124 0.43376 2.35043
11 5X30 7XF 0.01021 0.42043 2.51256
12 5X2Z 3LM 0.01693 0.41874 2.51256
13 5X30 4LM 0.01202 0.41493 2.51256
14 5W70 9YM 0.002106 0.45733 2.69663
15 2R5C C6P 0.01036 0.42194 3.0303
16 2R5E QLP 0.01066 0.42131 3.0303
17 3E2Y PMP 0.009591 0.41352 3.17073
18 5DJ3 5DK 0.009618 0.42177 3.19149
19 3VP6 HLD 0.000777 0.48706 3.20513
20 4AZJ SEP PLP 0.002261 0.45767 4.16667
21 4WXG 2BO 0.01278 0.42219 4.20561
22 1OXO IK2 0.01645 0.43793 4.2394
23 3FRK TQP 0.001447 0.48216 4.28954
24 5U23 TQP 0.005465 0.45142 4.45026
25 3DR4 G4M 0.004387 0.46467 4.60358
26 1U08 PLP 0.006737 0.41871 4.66321
27 2X5F PLP 0.00724 0.41717 4.88372
28 1LW4 TLP 0.00027 0.50063 4.89914
29 1LW4 PLP 0.0002201 0.50025 4.89914
30 2OGA PGU 0.001801 0.46273 5.12821
31 2ZC0 PMP 0.00702 0.42678 5.65111
32 4JBI NDP 0.02362 0.41111 5.67568
33 2PO3 T4K 0.03312 0.41272 6.36792
34 1DFO PLG 0.008344 0.42676 6.71463
35 2FYF PLP 0.0006448 0.46593 6.78392
36 1DJ9 KAM 0.003414 0.44047 7.03125
37 4IY7 0JO 0.01018 0.42233 7.0529
38 4IYO 0JO 0.01049 0.42166 7.0529
39 4IY7 KOU 0.0123 0.41811 7.0529
40 2FNU PMP UD1 0.02085 0.42574 7.73333
41 5TIV A3P 0.02328 0.42782 7.90514
42 2WK9 PLG 0.008984 0.44112 8.99743
43 2WK9 PLP 0.008282 0.44053 8.99743
44 3PDB PMP 0.003173 0.43739 9.47631
45 3PD6 PMP 0.001962 0.42288 9.47631
46 3WGC PLG 0.0006344 0.47718 9.97067
47 5K8B PDG 0.0004163 0.49738 10.67
48 1GCK ASP PLP 0.008073 0.42749 11.1688
49 1PNO NAP 0.03932 0.40544 15
50 5DDW 5B6 0.0000001025 0.68044 16.0256
51 2J59 GTP 0.03066 0.40083 20.2381
52 4ZSY RW2 0.00000003687 0.7032 26.7094
53 4ZM4 P3B 0.00000001277 0.72357 29.9776
54 4ZM4 PLP 0.000000007768 0.71965 29.9776
55 4UOX PLP 0.000000003358 0.73345 33.1906
56 4UOX PUT 0.000000004961 0.73345 33.1906
57 4UOX PLP PUT 0.000000008863 0.7246 33.1906
58 3FQ8 PMP 0.000000008428 0.74225 35.5972
59 2CJH AKG 0.0001045 0.55158 36.5256
60 1SFF IK2 0.00000001146 0.5484 37.3239
61 3BS8 PMP 0.000009917 0.60069 38.1279
62 1ZC9 PMP 0.000000002174 0.75919 40.1848
63 5G4J EXT 0.00001591 0.4614 40.8072
64 2OAT PFM 0.00000008423 0.54945 43.7358
65 5G09 6DF 0.00000005045 0.69312 44.0171
66 5WYF ILP 0.00000004227 0.69704 44.1558
67 4AOA IK2 0.000000009698 0.71884 44.4934
68 4ADC PLP 0.00000001482 0.72957 45.5665
69 4E3Q PMP 0.0000000031 0.73051 45.9402
70 1MLY ACZ PLP 0.00000002246 0.70772 46.3869
71 5KGS 6SR 0.0000003882 0.69268 49.2341
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