Receptor
PDB id Resolution Class Description Source Keywords
1D7S 2.05 Å EC: 4.1.1.64 CRYSTAL STRUCTURE OF THE COMPLEX OF 2,2-DIALKYLGLYCINE DECAR WITH DCS BURKHOLDERIA CEPACIA ENZYME COMPLEXES CATALYTIC MECHANISM DECARBOXYLATION INHIBLYSASE LYASE
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
DCS A:500;
 Valid;
 none;
 submit data
333.234 C11 H16 N3 O7 P Cc1c(...
K A:436;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
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: DCS; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 DCS 1 1
2 7TS 0.5625 0.933333
3 IN5 0.546667 0.72973
4 9YM 0.535714 0.797297
5 PMH 0.531646 0.905405
6 5PA 0.531646 0.763158
7 PLG 0.526316 0.746667
8 PL8 0.517241 0.797468
9 2BK 0.5125 0.756757
10 TLP 0.5125 0.756757
11 PLS 0.5125 0.794521
12 2BO 0.5125 0.756757
13 PP3 0.506329 0.733333
14 PDD 0.506329 0.733333
15 P1T 0.506329 0.74026
16 PDA 0.506329 0.733333
17 PPD 0.506173 0.77027
18 C6P 0.506173 0.77027
19 IK2 0.5 0.810811
20 LCS 0.5 0.932432
21 33P 0.5 0.697368
22 PXP 0.5 0.680556
23 PY5 0.5 0.730769
24 PLA 0.5 0.730769
25 PY6 0.494118 0.7125
26 PMP 0.492958 0.712329
27 7B9 0.488889 0.759494
28 RW2 0.488636 0.74359
29 PSZ 0.488372 0.74359
30 N5F 0.488372 0.74026
31 7XF 0.488095 0.75
32 ILP 0.488095 0.714286
33 PDG 0.488095 0.75
34 PGU 0.488095 0.75
35 GT1 0.486111 0.618421
36 LPI 0.482353 0.703704
37 QLP 0.482353 0.779221
38 PMG 0.482353 0.7125
39 ORX 0.471264 0.74026
40 CBA 0.470588 0.821918
41 PE1 0.465909 0.74026
42 L7N 0.465116 0.906667
43 PL2 0.465116 0.666667
44 HEY 0.45977 0.708861
45 76U 0.45977 0.717949
46 PXG 0.455556 0.723684
47 0PR 0.455556 0.76
48 PL4 0.455556 0.74026
49 EA5 0.454545 0.74359
50 3LM 0.454545 0.670732
51 OJQ 0.447059 0.881579
52 DN9 0.44086 0.807692
53 DOW 0.433962 0.792208
54 KAM 0.430108 0.696203
55 AQ3 0.427083 0.776316
56 CKT 0.411765 0.710526
57 RMT 0.4 0.692308
58 0LD 0.4 0.77907
59 PZP 0.4 0.621622
Similar Ligands (3D)
Ligand no: 1; Ligand: DCS; Similar ligands found: 59
No: Ligand Similarity coefficient
1 AN7 0.9667
2 F0G 0.9617
3 0JO 0.9603
4 PLI 0.9586
5 PLP SER 0.9465
6 PLP AOA 0.9459
7 4LM 0.9411
8 KOU 0.9380
9 EPC 0.9361
10 EVM 0.9269
11 SER PLP 0.9266
12 FOO 0.9225
13 PLP GLY 0.9219
14 PLP CYS 0.9199
15 GLY PLP 0.9191
16 AKB PLP 0.9173
17 07U 0.9162
18 PLP 2TL 0.9090
19 IRG 0.9066
20 PLP ALO 0.9025
21 MPM 0.8977
22 FGN 0.8970
23 BPG 0.8962
24 PM9 0.8939
25 66P 0.8911
26 ALH 0.8867
27 FEV 0.8841
28 HCP 0.8838
29 PLP BH2 0.8837
30 7GG 0.8835
31 3QP 0.8810
32 9KQ 0.8802
33 74U 0.8801
34 Q17 0.8784
35 855 0.8782
36 EAR 0.8772
37 P19 0.8764
38 KET 0.8763
39 ASP PLP 0.8749
40 IR1 0.8747
41 PLP 2KZ 0.8746
42 PLP 0A0 0.8745
43 ZO0 0.8743
44 LY2 0.8720
45 PLP 999 0.8702
46 PLP MET 0.8683
47 PLP 2ML 0.8680
48 GDK 0.8647
49 PLP PUT 0.8647
50 LEU PLP 0.8643
51 MET PLP 0.8629
52 7CU 0.8618
53 SCW 0.8615
54 UIH 0.8607
55 SCF 0.8601
56 VAR 0.8596
57 6JJ 0.8593
58 M2N 0.8553
59 FQW 0.8531
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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