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Receptor
PDB id Resolution Class Description Source Keywords
1CL2 2.2 Å EC: 4.4.1.8 CYSTATHIONINE BETA-LYASE (CBL) FROM ESCHERICHIA COLI IN COMP AMINOETHOXYVINYLGLYCINE ESCHERICHIA COLI METHIONINE BIOSYNTHESIS PLP-DEPENDENT ENZYMES C-S BETA LYAAMINOETHOXYVINYLGLYCINE SLOW-BINDING INHIBITION
Ref.: SLOW-BINDING INHIBITION OF ESCHERICHIA COLI CYSTATH BETA-LYASE BY L-AMINOETHOXYVINYLGLYCINE: A KINETIC STUDY. BIOCHEMISTRY V. 36 12633 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPG A:500;
B:500;
Valid;
Valid;
none;
none;
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389.298 C14 H20 N3 O8 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CL2 2.2 Å EC: 4.4.1.8 CYSTATHIONINE BETA-LYASE (CBL) FROM ESCHERICHIA COLI IN COMP AMINOETHOXYVINYLGLYCINE ESCHERICHIA COLI METHIONINE BIOSYNTHESIS PLP-DEPENDENT ENZYMES C-S BETA LYAAMINOETHOXYVINYLGLYCINE SLOW-BINDING INHIBITION
Ref.: SLOW-BINDING INHIBITION OF ESCHERICHIA COLI CYSTATH BETA-LYASE BY L-AMINOETHOXYVINYLGLYCINE: A KINETIC STUDY. BIOCHEMISTRY V. 36 12633 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1CL2 - PPG C14 H20 N3 O8 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1CL2 - PPG C14 H20 N3 O8 P Cc1c(c(c(c....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3VK3 - MET C5 H11 N O2 S CSCC[C@@H]....
2 5X2X - 4LM C12 H15 N2 O7 P C/C=C(C(=O....
3 5X2Z - 3LM C13 H19 N2 O7 P S Cc1c(c(c(c....
4 1E5F - PLP C8 H10 N O6 P Cc1c(c(c(c....
5 4IY7 - KOU C11 H15 N2 O8 P Cc1c(c(c(c....
6 5M3Z Ki = 0.6 mM NLE C6 H13 N O2 CCCC[C@@H]....
7 4HF8 - PLG C10 H15 N2 O7 P Cc1c(c(c(c....
8 3MKJ - PZP C8 H11 N2 O5 P [H]/N=C/c1....
9 4OMA - LCS C11 H14 N3 O7 P Cc1c(c(c(c....
10 1CL2 - PPG C14 H20 N3 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PPG; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 PPG 1 1
2 PMP 0.513514 0.825397
3 1D0 0.505263 0.826087
4 P1T 0.488095 0.850746
5 GT1 0.467532 0.686567
6 HEY 0.461538 0.865672
7 PXP 0.460526 0.734375
8 3LM 0.456522 0.763889
9 PLG 0.452381 0.861538
10 LCS 0.450549 0.727273
11 IK2 0.448276 0.850746
12 RMT 0.447917 0.848485
13 TLP 0.443182 0.818182
14 2BK 0.443182 0.818182
15 5PA 0.443182 0.850746
16 2BO 0.443182 0.818182
17 ORX 0.44086 0.878788
18 ILP 0.43956 0.794118
19 PPD 0.438202 0.890625
20 PDD 0.436782 0.818182
21 PP3 0.436782 0.818182
22 PDA 0.436782 0.818182
23 PE1 0.43617 0.878788
24 QLP 0.434783 0.867647
25 PLA 0.433333 0.838235
26 PLS 0.426966 0.861538
27 PDG 0.423913 0.892308
28 PGU 0.423913 0.892308
29 CBA 0.423913 0.782609
30 AN7 0.423529 0.746032
31 C6P 0.422222 0.861538
32 LPI 0.419355 0.802817
33 PL2 0.419355 0.838235
34 PMG 0.419355 0.84058
35 FOO 0.418605 0.809524
36 PY5 0.417582 0.838235
37 2B6 0.415842 0.670886
38 2B1 0.414141 0.653846
39 EVM 0.411111 0.815385
40 PSZ 0.410526 0.75
41 EA5 0.410526 0.880597
42 4LM 0.409091 0.784615
43 0JO 0.409091 0.8
44 7XF 0.408602 0.863636
45 F0G 0.404494 0.793651
46 IN5 0.402299 0.787879
47 PY6 0.4 0.814286
48 FEV 0.4 0.772727
49 33P 0.4 0.80303
50 76U 0.4 0.878788
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CL2; Ligand: PPG; Similar sites found with APoc: 93
This union binding pocket(no: 1) in the query (biounit: 1cl2.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5TXR PLP 1.26582
2 3A8U PLP 1.26582
3 5W71 PLP 1.26582
4 5W71 9YM 1.26582
5 4ZM4 PLP 1.26582
6 3PD6 PMP 1.51899
7 3PDB PMP 1.51899
8 3BWN PMP 1.53453
9 3DR4 G4M 1.53453
10 5W19 9TD 1.77215
11 2ZYJ PGU 1.77215
12 1ZC9 PMP 1.77215
13 3B8X G4M 1.79487
14 1KYA XYD 2.02532
15 2X5F PLP 2.02532
16 1U08 PLP 2.07254
17 6F5W KG1 2.16802
18 1M32 PLP 2.18579
19 5GVL GI8 2.27848
20 5GVL PLG 2.27848
21 5YKT PMP 2.53165
22 6EWR PMP 2.53165
23 1GPM AMP 2.53165
24 4ADC PLP 2.53165
25 4R5Z SIN 2.7248
26 4R5Z PMP 2.7248
27 2R5E QLP 2.78481
28 1GEX PLP HSA 2.80899
29 6DND PLP 3.03797
30 6ECG PM9 3.03797
31 5W70 9YM 3.03797
32 6CD1 PLS 3.03797
33 6CD1 PLG 3.03797
34 1ZPD CIT 3.03797
35 2YJP CYS 3.09278
36 3WGC PLG 3.22581
37 3FXU TSU 3.27869
38 2ZC0 PMP 3.29114
39 1GDE GLU PLP 3.3419
40 4WXG 2BO 3.5443
41 4BA5 PXG 3.5443
42 4E3Q PMP 3.79747
43 2HOX P1T 3.79747
44 2DVX 23A 3.97554
45 4AOA IK2 4.05063
46 1M7Y PPG 4.05063
47 4B98 PXG 4.05063
48 1WYV PLP AOA 4.05063
49 1FC4 AKB PLP 4.3038
50 1PMO PLR 4.3038
51 3HQP OXL 4.3038
52 3AJ4 SEP 4.46429
53 4RKC PMP 4.81013
54 1B9I PXG 4.89691
55 1LC8 33P 4.94506
56 2FNU PMP UD1 5.06667
57 1TOI HCI 5.31646
58 4UOX PLP 5.31646
59 1AJS PLA 5.31646
60 1MDZ PLP 5.34351
61 1MDZ DCS 5.34351
62 1UU1 PMP HSA 5.37313
63 2WK9 PLG 5.39846
64 2WK9 PLP 5.39846
65 3CQ5 PMP 5.69106
66 3ZRR PXG 5.72917
67 5VEQ PMP 6.58228
68 4ZAH T5K 6.58228
69 2Z9V PXM 6.63265
70 2X5D PLP 7.08861
71 5W3Y ACO 8.23864
72 5W3X ACO 8.23864
73 1DFO PLG 8.35443
74 1LW4 PLP 8.35735
75 1LW4 TLP 8.35735
76 4LNL PLG 8.40841
77 4LNL 2BO 8.40841
78 4LNL 2BK 8.40841
79 1XI9 PLP 8.60759
80 4JE5 PMP 9.11392
81 4JE5 PLP 9.11392
82 1VJO PLP 10.1781
83 4FL0 PLP 10.3797
84 1XT8 CYS 10.9589
85 5K8B PDG 11.1392
86 1DJ9 KAM 15.625
87 1GCK ASP PLP 18.961
88 2XBN PMP 19.2405
89 4M2K PLP 20.936
90 5TSU CYS 44.0506
91 5X30 7XF 46.5823
92 5X30 4LM 46.5823
93 5X30 HCS 46.5823
Pocket No.: 2; Query (leader) PDB : 1CL2; Ligand: PPG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1cl2.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1CL2; Ligand: PPG; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 1cl2.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2OGA PGU 1.26582
2 3BWN PMP PHE 1.53453
3 2R5C C6P 2.78481
4 2TPL HPP 3.03797
5 3FRK TQP 3.75335
6 2PO3 T4K 4.00943
7 3EI9 PL6 4.05063
8 6C8T EQJ 4.25532
9 6C92 EQJ 4.25532
10 6C9B EGV 4.25532
11 5KGS 6SR 4.3038
12 2CJH AKG 5.06329
13 4UOX PUT 5.31646
14 5G09 6DF 5.56962
15 4PTN GXV 5.8309
16 3VBK COA 5.85366
17 4K2M O1G 7.34177
18 5U23 TQP 8.10127
19 3VP6 HLD 10.8861
Pocket No.: 4; Query (leader) PDB : 1CL2; Ligand: PPG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1cl2.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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