Receptor
PDB id Resolution Class Description Source Keywords
1D7U 1.95 Å EC: 4.1.1.64 CRYSTAL STRUCTURE OF THE COMPLEX OF 2,2-DIALKYLGLYCINE DECAR WITH LCS BURKHOLDERIA CEPACIA ENZYME COMPLEXES CATALYTIC MECHANISM DECARBOXYLATION INHIBLYASE
Ref.: CRYSTAL STRUCTURES OF DIALKYLGLYCINE DECARBOXYLASE COMPLEXES. J.MOL.BIOL. V. 294 193 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:436;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
LCS A:500;
 Valid;
 none;
 submit data
331.219 C11 H14 N3 O7 P Cc1c(...
NA A:435;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZC9 2 Å EC: 4.1.1.64 THE CRYSTAL STRUCTURE OF DIALKYLGLYCINE DECARBOXYLASE COMPLEX WITH PYRIDOXAMINE 5-PHOSPHATE BURKHOLDERIA CEPACIA DGD COMPLEX WITH PYRIDOXAL 5-PHOSPHATE LYASE
Ref.: ROLE OF Q52 IN CATALYSIS OF DECARBOXYLATION AND TRANSAMINATION IN DIALKYLGLYCINE DECARBOXYLASE. BIOCHEMISTRY V. 44 16392 2005
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1D7U - LCS C11 H14 N3 O7 P Cc1c(c(c(c....
2 1M0O Ki = 4.9 mM MPM C12 H20 N2 O8 P2 CC[C@](C)(....
3 1M0N Ki = 6 mM HCP C13 H20 N2 O8 P2 Cc1c(c(c(c....
4 1M0Q Ki = 1.1 mM EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
5 1ZC9 Kd = 0.6 mM PMP C8 H13 N2 O5 P Cc1c(c(c(c....
6 1D7R - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
7 1D7S - DCS C11 H16 N3 O7 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 1 families.
1 1D7U - LCS C11 H14 N3 O7 P Cc1c(c(c(c....
2 1M0O Ki = 4.9 mM MPM C12 H20 N2 O8 P2 CC[C@](C)(....
3 1M0N Ki = 6 mM HCP C13 H20 N2 O8 P2 Cc1c(c(c(c....
4 1M0Q Ki = 1.1 mM EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
5 1ZC9 Kd = 0.6 mM PMP C8 H13 N2 O5 P Cc1c(c(c(c....
6 1D7R - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
7 1D7S - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6G4E - PLP ACA n/a n/a
2 4B9B - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4B98 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
4 6IO1 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 1SZS - PLP C8 H10 N O6 P Cc1c(c(c(c....
6 1SFF - IK2 C10 H15 N2 O8 P Cc1c(c(c(c....
7 3A8U - PLP C8 H10 N O6 P Cc1c(c(c(c....
8 1D7U - LCS C11 H14 N3 O7 P Cc1c(c(c(c....
9 1M0O Ki = 4.9 mM MPM C12 H20 N2 O8 P2 CC[C@](C)(....
10 1M0N Ki = 6 mM HCP C13 H20 N2 O8 P2 Cc1c(c(c(c....
11 1M0Q Ki = 1.1 mM EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
12 1ZC9 Kd = 0.6 mM PMP C8 H13 N2 O5 P Cc1c(c(c(c....
13 1D7R - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
14 1D7S - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LCS; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 LCS 1 1
2 RMT 0.511364 0.746667
3 DCS 0.5 0.932432
4 PXP 0.5 0.643836
5 CKT 0.5 0.72
6 PMP 0.492958 0.675676
7 GT1 0.486111 0.626667
8 7TS 0.470588 0.87013
9 PPG 0.450549 0.727273
10 2B6 0.442105 0.78481
11 2B1 0.44086 0.703704
12 PMH 0.440476 0.842105
13 5PA 0.440476 0.705128
14 IN5 0.432099 0.671053
15 PLG 0.432099 0.688312
16 OJQ 0.430233 0.820513
17 PL8 0.419355 0.740741
18 PPD 0.418605 0.710526
19 PDA 0.416667 0.675325
20 P1T 0.416667 0.683544
21 PDD 0.416667 0.675325
22 PP3 0.416667 0.675325
23 L7N 0.41573 0.918919
24 PY5 0.413793 0.675
25 1D0 0.412371 0.730769
26 IK2 0.411765 0.773333
27 33P 0.411765 0.662338
28 PLS 0.406977 0.733333
29 2BO 0.406977 0.697368
30 2BK 0.406977 0.697368
31 TLP 0.406977 0.697368
32 C6P 0.402299 0.710526
33 9YM 0.402174 0.736842
34 5B6 0.401961 0.716216
35 PZP 0.4 0.652778
Similar Ligands (3D)
Ligand no: 1; Ligand: LCS; Similar ligands found: 55
No: Ligand Similarity coefficient
1 PLI 0.9715
2 F0G 0.9698
3 4LM 0.9672
4 KOU 0.9604
5 AN7 0.9577
6 0JO 0.9543
7 GLY PLP 0.9332
8 PLP GLY 0.9311
9 7XF 0.9248
10 PLP AOA 0.9231
11 FOO 0.9228
12 ILP 0.9162
13 EPC 0.9154
14 PLP SER 0.9132
15 PY6 0.9123
16 3LM 0.9109
17 EVM 0.9073
18 SER PLP 0.9073
19 PLP 2TL 0.8978
20 PLP CYS 0.8973
21 LEU PLP 0.8971
22 PM9 0.8965
23 07U 0.8953
24 JYM 0.8938
25 855 0.8926
26 PLP ALO 0.8914
27 FEV 0.8859
28 66P 0.8858
29 HCP 0.8850
30 FGN 0.8846
31 7CU 0.8826
32 P19 0.8793
33 PLP 2KZ 0.8791
34 BPG 0.8790
35 SC9 0.8781
36 MPM 0.8769
37 GBC PLP 0.8766
38 9KQ 0.8763
39 IRG 0.8750
40 YJD 0.8738
41 EAR 0.8727
42 PSZ 0.8724
43 PLP MET 0.8723
44 ASP PLP 0.8707
45 MET PLP 0.8690
46 8HH 0.8685
47 GAB PLP 0.8667
48 PXG 0.8646
49 74U 0.8644
50 O74 0.8618
51 6DF 0.8612
52 5UU 0.8603
53 5UX 0.8596
54 SC3 0.8566
55 7GG 0.8565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZC9; Ligand: PMP; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 1zc9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4UHO PLP 40.1848
2 4E3Q PMP 42.9561
3 4E3Q PMP 42.9561
4 6TOR PMP 46.6513
5 6TOR PMP 46.6513
6 6FYQ PLP 46.8822
7 6S4G PMP 47.3441
8 4ADC PLP 49.7537
9 4ADC PLP 49.7537
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