Receptor
PDB id Resolution Class Description Source Keywords
5K3W 2.5 Å EC: 7.-.-.- STRUCTURAL CHARACTERISATION OF FOLD IV-TRANSAMINASE, CPUTA1, CURTOBACTERIUM PUSILLUM CURTOBACTERIUM PUSILLUM TRANSAMINASE CURTOBACTERIUM PUSILLUM TRANSFERASE
Ref.: DISCOVERY AND STRUCTURAL CHARACTERISATION OF NEW FO IV-TRANSAMINASES EXEMPLIFY THE DIVERSITY OF THIS EN FOLD. SCI REP V. 6 38183 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLP A:401;
B:401;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.063;
Atoms found LESS than expected: % Diff = 0.063;
submit data
247.142 C8 H10 N O6 P Cc1c(...
GAB A:402;
Valid;
none;
submit data
137.136 C7 H7 N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K3W 2.5 Å EC: 7.-.-.- STRUCTURAL CHARACTERISATION OF FOLD IV-TRANSAMINASE, CPUTA1, CURTOBACTERIUM PUSILLUM CURTOBACTERIUM PUSILLUM TRANSAMINASE CURTOBACTERIUM PUSILLUM TRANSFERASE
Ref.: DISCOVERY AND STRUCTURAL CHARACTERISATION OF NEW FO IV-TRANSAMINASES EXEMPLIFY THE DIVERSITY OF THIS EN FOLD. SCI REP V. 6 38183 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5K3W - GAB C7 H7 N O2 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 5K3W - GAB C7 H7 N O2 c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5K3W - GAB C7 H7 N O2 c1cc(cc(c1....
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
Ligand no: 2; Ligand: GAB; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GAB 1 1
2 3AB 0.6 0.652174
3 12T 0.444444 0.730769
4 PAB 0.4375 1
5 4A3 0.405405 0.703704
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K3W; Ligand: GAB; 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: 5k3w.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5K3W; Ligand: PLP; Similar sites found: 22
This union binding pocket(no: 2) in the query (biounit: 5k3w.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PN0 IPH 0.04329 0.40145 2.23642
2 1PN0 FAD 0.04188 0.40145 2.23642
3 5MX4 HPA 0.002956 0.45083 2.57511
4 3QVP FAD 0.03846 0.4002 4.15335
5 1SBR VIB 0.008233 0.42124 4.5
6 5IN3 G1P 0.009525 0.42486 4.79233
7 1TMO 2MD 0.01159 0.42039 5.11182
8 2J0B UDP 0.01918 0.41461 5.35714
9 4WCX MET 0.007047 0.40433 7.02875
10 2R4J 13P 0.04876 0.40091 7.34824
11 2R4J FAD 0.04876 0.40091 7.34824
12 5BWX 4W4 0.0000006939 0.41763 8.30671
13 1TMX BEZ 0.01643 0.4017 8.94569
14 4TXJ THM 0.01794 0.40347 11.8211
15 3UZO PLP 0.00000001588 0.67318 12.1406
16 3UZO GLU 0.000000036 0.53536 12.1406
17 5U3F 7TS 0.000000002445 0.70391 14.0575
18 5EWK P34 0.01685 0.40573 18
19 1IYE PGU 0.04227 0.41147 32.9073
20 4UUG PXG 0.000000001975 0.71765 33.5463
21 3DAA PDD 0.0000000002642 0.65808 35.7401
22 4CE5 PDG 0.000000006054 0.69807 35.7827
Pocket No.: 3; Query (leader) PDB : 5K3W; Ligand: PLP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5k3w.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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