Receptor
PDB id Resolution Class Description Source Keywords
1UPA 2.35 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS (SEMET STRUCTURE) STREPTOMYCES CLAVULIGERUS SYNTHASE CLAVULANIC ACID ANTIBIOTIC LACTAMASE
Ref.: CRYSTAL STRUCTURE AND MECHANISTIC IMPLICATIONS OF N2-(2-CARBOXYETHYL)ARGININE SYNTHASE, THE FIRST ENZYME IN THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY J.BIOL.CHEM. V. 279 5685 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:601;
B:601;
C:601;
D:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
SO4 A:602;
A:603;
B:602;
B:603;
C:602;
C:603;
D:602;
D:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
TPP A:600;
B:600;
C:600;
D:600;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UPA 2.35 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS (SEMET STRUCTURE) STREPTOMYCES CLAVULIGERUS SYNTHASE CLAVULANIC ACID ANTIBIOTIC LACTAMASE
Ref.: CRYSTAL STRUCTURE AND MECHANISTIC IMPLICATIONS OF N2-(2-CARBOXYETHYL)ARGININE SYNTHASE, THE FIRST ENZYME IN THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY J.BIOL.CHEM. V. 279 5685 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1UPA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1UPA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1UPA - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 NDQ 0.769231 0.909091
6 TMV 0.769231 0.958333
7 2TP 0.725 0.932432
8 VNP 0.721519 0.958904
9 VIB 0.621622 0.75
10 PYI 0.581395 0.887324
11 HTL 0.566667 0.958904
12 TDW 0.566667 0.972222
13 AUJ 0.55914 0.921053
14 N1T 0.556818 0.985714
15 FTP 0.551724 0.835616
16 THV 0.548387 0.958904
17 TPW 0.546512 0.9
18 WWF 0.542553 0.933333
19 TD6 0.540816 0.921053
20 THY 0.536842 0.945946
21 TOG 0.536082 0.921053
22 TDL 0.53125 0.897436
23 THW 0.530612 0.958904
24 TD9 0.53 0.921053
25 TD8 0.53 0.921053
26 TDK 0.525773 0.921053
27 D7K 0.490566 0.909091
28 R1T 0.489362 0.887324
29 S1T 0.489362 0.887324
30 TPU 0.483146 0.842105
31 5SR 0.479167 0.945205
32 T6F 0.476636 0.897436
33 T5X 0.476636 0.897436
34 1U0 0.474227 0.84
35 8PA 0.459459 0.945946
36 8EO 0.457447 0.92
37 8FL 0.457447 0.894737
38 TZD 0.451613 0.883117
39 O2T 0.45098 0.909091
40 TDM 0.443299 0.894737
41 8EL 0.442105 0.894737
42 G8G 0.44086 0.805195
43 TDN 0.415842 0.871795
44 THD 0.411765 0.839506
45 8N9 0.411765 0.839506
46 MP5 0.407895 0.676056
47 TD7 0.40566 0.85
48 DPX 0.4 0.734177
Similar Ligands (3D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 8EF 0.9955
2 TP9 0.9752
3 HTD 0.9623
4 HE3 0.9027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UPA; Ligand: TPP; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 1upa.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G FAD 34.2059
2 4D5G TPP 34.2059
3 4D5G TPP 34.2059
4 4D5G FAD 34.2059
5 2UZ1 TPP 40.1396
6 2UZ1 TPP 40.1396
7 2UZ1 TPP 40.1396
8 2UZ1 TPP 40.1396
9 1YBH P22 41.5358
10 5WKC TP9 44.8517
11 5WKC TP9 44.8517
12 5WKC TP9 44.8517
13 1T9D P22 44.8517
14 1T9D P25 44.8517
15 1T9D FAD 44.8517
16 1T9D PYD 44.8517
17 1T9D 1MM 44.8517
18 1T9D P22 44.8517
19 1T9D 1MM 44.8517
20 1T9D FAD 44.8517
21 1T9D P25 44.8517
22 1T9D PYD 44.8517
23 5WKC AUJ 44.8517
24 1OZH HE3 46.0733
25 1OZH HE3 46.0733
26 4RJK TPP 46.9459
27 4RJK TPP 46.9459
28 4RJK TPP 46.9459
29 4RJK TPP 46.9459
30 4RJK TPP 46.9459
31 4RJK TPP 46.9459
32 4RJK TPP 46.9459
33 4RJK TDL 46.9459
Pocket No.: 2; Query (leader) PDB : 1UPA; Ligand: TPP; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 1upa.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G TPP 34.2059
2 4D5G FAD 34.2059
3 4D5G TPP 34.2059
4 4D5G FAD 34.2059
5 2UZ1 TPP 40.1396
6 2UZ1 TPP 40.1396
7 2UZ1 TPP 40.1396
8 2UZ1 TPP 40.1396
9 3IAE D7K 40.1396
10 3IAE D7K 40.1396
11 1YBH P22 41.5358
12 5WKC TP9 44.8517
13 1T9D P22 44.8517
14 5WKC TP9 44.8517
15 5WKC TP9 44.8517
16 1T9D P22 44.8517
17 1T9D 1MM 44.8517
18 1T9D P25 44.8517
19 1T9D PYD 44.8517
20 1T9D FAD 44.8517
21 1T9D PYD 44.8517
22 1T9D FAD 44.8517
23 1T9D P25 44.8517
24 1T9D 1MM 44.8517
25 5WKC AUJ 44.8517
26 1OZH HE3 46.0733
27 1OZH HE3 46.0733
28 4RJK TPP 46.9459
29 4RJK TPP 46.9459
30 4RJK TPP 46.9459
31 4RJK TPP 46.9459
32 4RJK TPP 46.9459
33 4RJK TPP 46.9459
34 4RJK TPP 46.9459
35 4RJK TDL 46.9459
Pocket No.: 3; Query (leader) PDB : 1UPA; Ligand: TPP; Similar sites found with APoc: 35
This union binding pocket(no: 3) in the query (biounit: 1upa.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G TPP 34.2059
2 4D5G FAD 34.2059
3 4D5G FAD 34.2059
4 4D5G TPP 34.2059
5 2UZ1 TPP 40.1396
6 2UZ1 TPP 40.1396
7 2UZ1 TPP 40.1396
8 2UZ1 TPP 40.1396
9 3IAE D7K 40.1396
10 3IAE D7K 40.1396
11 1YBH P22 41.5358
12 5WKC TP9 44.8517
13 1T9D P22 44.8517
14 5WKC TP9 44.8517
15 5WKC TP9 44.8517
16 1T9D P22 44.8517
17 1T9D 1MM 44.8517
18 1T9D FAD 44.8517
19 1T9D PYD 44.8517
20 1T9D P25 44.8517
21 1T9D 1MM 44.8517
22 1T9D P25 44.8517
23 1T9D PYD 44.8517
24 1T9D FAD 44.8517
25 5WKC AUJ 44.8517
26 1OZH HE3 46.0733
27 1OZH HE3 46.0733
28 4RJK TPP 46.9459
29 4RJK TPP 46.9459
30 4RJK TPP 46.9459
31 4RJK TPP 46.9459
32 4RJK TPP 46.9459
33 4RJK TPP 46.9459
34 4RJK TPP 46.9459
35 4RJK TDL 46.9459
Pocket No.: 4; Query (leader) PDB : 1UPA; Ligand: TPP; Similar sites found with APoc: 37
This union binding pocket(no: 4) in the query (biounit: 1upa.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2NXW TPP 19.7208
2 2NXW TPP 19.7208
3 4D5G TPP 34.2059
4 4D5G FAD 34.2059
5 4D5G TPP 34.2059
6 4D5G FAD 34.2059
7 2UZ1 TPP 40.1396
8 2UZ1 TPP 40.1396
9 2UZ1 TPP 40.1396
10 2UZ1 TPP 40.1396
11 3IAE D7K 40.1396
12 3IAE D7K 40.1396
13 1YBH P22 41.5358
14 5WKC TP9 44.8517
15 5WKC TP9 44.8517
16 1T9D P22 44.8517
17 1T9D PYD 44.8517
18 1T9D FAD 44.8517
19 1T9D 1MM 44.8517
20 1T9D P25 44.8517
21 1T9D PYD 44.8517
22 1T9D P25 44.8517
23 1T9D FAD 44.8517
24 1T9D 1MM 44.8517
25 1T9D P22 44.8517
26 5WKC TP9 44.8517
27 5WKC AUJ 44.8517
28 1OZH HE3 46.0733
29 1OZH HE3 46.0733
30 4RJK TPP 46.9459
31 4RJK TPP 46.9459
32 4RJK TPP 46.9459
33 4RJK TPP 46.9459
34 4RJK TPP 46.9459
35 4RJK TPP 46.9459
36 4RJK TPP 46.9459
37 4RJK TDL 46.9459
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