Receptor
PDB id Resolution Class Description Source Keywords
1TUF 2.4 Å EC: 4.1.1.20 CRYSTAL STRUCTURE OF DIAMINOPIMELATE DECARBOXYLASE FROM M. JANNASCHI METHANOCALDOCOCCUS JANNASCHII ANTIBIOTIC RESISTANCE DIAMNOPIMILATE DECARBOXYLASE LYSINE BIOSYNTHESIS STRUCTURAL GENOMICS NYSGXRC T135 PSI PROTEIN STRUCTURE INITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS LYASE
Ref.: COCRYSTAL STRUCTURES OF DIAMINOPIMELATE DECARBOXYLASE: MECHANISM, EVOLUTION, AND INHIBITION OF AN ANTIBIOTIC RESISTANCE ACCESSORY FACTOR STRUCTURE V. 10 1499 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZ1 A:502;
B:503;
Valid;
Valid;
none;
none;
Ki = 89 uM
188.221 C9 H16 O4 C(CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TUF 2.4 Å EC: 4.1.1.20 CRYSTAL STRUCTURE OF DIAMINOPIMELATE DECARBOXYLASE FROM M. JANNASCHI METHANOCALDOCOCCUS JANNASCHII ANTIBIOTIC RESISTANCE DIAMNOPIMILATE DECARBOXYLASE LYSINE BIOSYNTHESIS STRUCTURAL GENOMICS NYSGXRC T135 PSI PROTEIN STRUCTURE INITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS LYASE
Ref.: COCRYSTAL STRUCTURES OF DIAMINOPIMELATE DECARBOXYLASE: MECHANISM, EVOLUTION, AND INHIBITION OF AN ANTIBIOTIC RESISTANCE ACCESSORY FACTOR STRUCTURE V. 10 1499 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TUF Ki = 89 uM AZ1 C9 H16 O4 C(CCCC(=O)....
2 1TWI - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TUF Ki = 89 uM AZ1 C9 H16 O4 C(CCCC(=O)....
2 1TWI - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TUF Ki = 89 uM AZ1 C9 H16 O4 C(CCCC(=O)....
2 1TWI - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZ1; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 AZ1 1 1
2 PML 0.833333 0.95
3 KNA 0.73913 0.64
4 PLM 0.73913 0.64
5 12H 0.73913 0.782609
6 DKA 0.73913 0.64
7 F23 0.73913 0.64
8 MYR 0.73913 0.64
9 11A 0.73913 0.64
10 X90 0.73913 0.64
11 DCR 0.73913 0.64
12 F15 0.73913 0.64
13 DAO 0.73913 0.64
14 TDA 0.73913 0.64
15 EW8 0.73913 0.64
16 STE 0.73913 0.64
17 0L1 0.722222 0.9
18 8AC 0.708333 0.607143
19 BRC 0.708333 0.695652
20 OCA 0.695652 0.64
21 011 0.666667 0.607143
22 SHV 0.652174 0.6
23 M12 0.607143 0.615385
24 KTC 0.586207 0.692308
25 SHO 0.565217 0.695652
26 GUA 0.55 0.85
27 BNV 0.548387 0.615385
28 MYZ 0.548387 0.64
29 BMJ 0.548387 0.615385
30 D0G 0.548387 0.615385
31 OLA 0.53125 0.615385
32 NER 0.53125 0.615385
33 VCA 0.53125 0.615385
34 PAM 0.53125 0.615385
35 ELA 0.53125 0.615385
36 ODD 0.485714 0.653846
37 KAP 0.483871 0.6
38 9J6 0.482759 0.692308
39 SIN 0.473684 0.75
40 EIC 0.459459 0.653846
41 16E 0.447368 0.666667
42 ODT 0.447368 0.73913
43 LNL 0.435897 0.708333
44 3LA 0.424242 0.62963
45 NPI 0.419355 0.642857
46 OOG 0.407407 0.772727
47 IKT 0.405405 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TUF; Ligand: AZ1; 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: 1tuf.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TUF; Ligand: AZ1; 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: 1tuf.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1tuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1TUF; Ligand: AZ1; 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: 1tuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 1tuf.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5GJO PLP 45.1777
2 5GJO PLP 45.1777
Pocket No.: 6; Query (leader) PDB : 1TUF; Ligand: AZ1; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 1tuf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5GJO PLP 45.1777
2 5GJO PLP 45.1777
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