Receptor
PDB id Resolution Class Description Source Keywords
1I2L 2.3 Å EC: 4.-.-.- DEOXYCHORISMATE LYASE FROM ESCHERICHIA COLI WITH INHIBITOR ESCHERICHIA COLI LYASE PYRIDOXAL PHOSPHATE AMINODEOXYCHORISMATE PABC D-CY
Ref.: STRUCTURE AND MECHANISM OF ESCHERICHIA COLI AMINODEOXYCHORISMATE LYASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCS A:301;
Valid;
none;
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333.234 C11 H16 N3 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I2L 2.3 Å EC: 4.-.-.- DEOXYCHORISMATE LYASE FROM ESCHERICHIA COLI WITH INHIBITOR ESCHERICHIA COLI LYASE PYRIDOXAL PHOSPHATE AMINODEOXYCHORISMATE PABC D-CY
Ref.: STRUCTURE AND MECHANISM OF ESCHERICHIA COLI AMINODEOXYCHORISMATE LYASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1I2L - DCS C11 H16 N3 O7 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 44 families.
1 1I2L - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1I2L - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCS; Similar ligands found: 54
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 PLS 0.5125 0.794521
10 2BK 0.5125 0.756757
11 2BO 0.5125 0.756757
12 TLP 0.5125 0.756757
13 PDA 0.506329 0.733333
14 PP3 0.506329 0.733333
15 P1T 0.506329 0.74026
16 PDD 0.506329 0.733333
17 C6P 0.506173 0.77027
18 PPD 0.506173 0.77027
19 LCS 0.5 0.932432
20 PLA 0.5 0.730769
21 33P 0.5 0.697368
22 PXP 0.5 0.680556
23 PY5 0.5 0.730769
24 IK2 0.5 0.810811
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 PDG 0.488095 0.75
32 ILP 0.488095 0.714286
33 7XF 0.488095 0.75
34 PGU 0.488095 0.75
35 GT1 0.486111 0.618421
36 PMG 0.482353 0.7125
37 LPI 0.482353 0.703704
38 QLP 0.482353 0.779221
39 ORX 0.471264 0.74026
40 CBA 0.470588 0.821918
41 PE1 0.465909 0.74026
42 PL2 0.465116 0.666667
43 HEY 0.45977 0.708861
44 76U 0.45977 0.717949
45 PXG 0.455556 0.723684
46 PL4 0.455556 0.74026
47 EA5 0.454545 0.74359
48 3LM 0.454545 0.670732
49 DOW 0.433962 0.792208
50 KAM 0.430108 0.696203
51 AQ3 0.427083 0.776316
52 0LD 0.4 0.77907
53 RMT 0.4 0.692308
54 PZP 0.4 0.621622
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I2L; Ligand: DCS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1i2l.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1I2L; Ligand: DCS; 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: 1i2l.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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