Receptor
PDB id Resolution Class Description Source Keywords
5LU6 1.67 Å EC: 5.3.1.28 HEPTOSE ISOMERASE MUTANT - H64Q BURKHOLDERIA PSEUDOMALLEI COOPERATIVITY ENZYME KINETICS HYDROGEN BONDS MOLECULAR MOQUANTUM MECHANICS ISOMERASE
Ref.: A HALF-SITE MULTIMERIC ENZYME ACHIEVES ITS COOPERAT WITHOUT CONFORMATIONAL CHANGES. SCI REP V. 7 16529 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO D:202;
D:204;
D:203;
C:202;
A:202;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
PGE B:203;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
GOL B:202;
D:205;
A:203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
I22 B:201;
D:201;
A:201;
C:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
290.162 C7 H15 O10 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LU5 1.55 Å EC: 5.3.1.28 A QUANTUM HALF-SITE ENZYME BURKHOLDERIA PSEUDOMALLEI COOPERATIVITY ENZYME KINETICS HYDROGEN BONDS MOLECULAR MOQUANTUM MECHANICS ISOMERASE
Ref.: A HALF-SITE MULTIMERIC ENZYME ACHIEVES ITS COOPERAT WITHOUT CONFORMATIONAL CHANGES. SCI REP V. 7 16529 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LU5 - M7P C7 H15 O10 P C([C@H]([C....
2 5LU7 - M7P C7 H15 O10 P C([C@H]([C....
3 2XBL - M7P C7 H15 O10 P C([C@H]([C....
4 5LTZ - I22 C7 H15 O10 P C([C@H]([C....
5 5LU6 - I22 C7 H15 O10 P C([C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LU5 - M7P C7 H15 O10 P C([C@H]([C....
2 5LU7 - M7P C7 H15 O10 P C([C@H]([C....
3 2XBL - M7P C7 H15 O10 P C([C@H]([C....
4 5LTZ - I22 C7 H15 O10 P C([C@H]([C....
5 5LU6 - I22 C7 H15 O10 P C([C@H]([C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LU5 - M7P C7 H15 O10 P C([C@H]([C....
2 5LU7 - M7P C7 H15 O10 P C([C@H]([C....
3 2XBL - M7P C7 H15 O10 P C([C@H]([C....
4 5LTZ - I22 C7 H15 O10 P C([C@H]([C....
5 5LU6 - I22 C7 H15 O10 P C([C@H]([C....
6 1X92 - M7P C7 H15 O10 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: I22; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 I22 1 1
2 F6R 0.74359 1
3 TG6 0.74359 1
4 LG6 0.658537 0.916667
5 6PG 0.658537 0.916667
6 M2P 0.611111 0.942857
7 GOS 0.611111 0.942857
8 5RP 0.609756 0.972222
9 5SP 0.609756 0.972222
10 HMS 0.609756 0.972222
11 2FP 0.555556 0.971429
12 P6T 0.555556 0.971429
13 P6F 0.555556 0.971429
14 S6P 0.536585 0.942857
15 PA5 0.534884 0.916667
16 R10 0.534884 0.916667
17 KD0 0.510638 0.916667
18 PAN 0.489362 0.6875
19 G6Q 0.488889 0.942857
20 AGP 0.488889 0.767442
21 M6R 0.488889 0.767442
22 9C2 0.479167 0.673469
23 LXP 0.47619 0.916667
24 A5P 0.47619 0.916667
25 LX1 0.47619 0.837838
26 DX5 0.47619 0.916667
27 DER 0.465116 0.916667
28 DEZ 0.465116 0.916667
29 LRY 0.461538 0.733333
30 52L 0.46 0.702128
31 H4P 0.46 0.790698
32 RUB 0.456522 0.916667
33 XBP 0.456522 0.916667
34 DXP 0.454545 0.837838
35 O1B 0.45283 0.7
36 R52 0.444444 0.942857
37 R5P 0.444444 0.942857
38 1NT 0.444444 0.916667
39 TX4 0.444444 0.645833
40 DG6 0.444444 0.891892
41 HG3 0.435897 0.805556
42 RES 0.425532 0.6875
43 4TP 0.413043 0.767442
44 FQ8 0.408163 0.944444
45 SOL 0.404762 0.628571
46 TAG 0.404762 0.628571
47 PSJ 0.404762 0.628571
48 SDD 0.404762 0.628571
49 LPK 0.404762 0.628571
50 FUD 0.404762 0.628571
51 PAI 0.4 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: I22; Similar ligands found: 19
No: Ligand Similarity coefficient
1 IPL 0.9086
2 S62 0.8848
3 DOC 0.8831
4 MRU 0.8761
5 FIP 0.8712
6 AJ1 0.8707
7 4UM 0.8691
8 M7P 0.8690
9 6DH 0.8669
10 AJG 0.8627
11 A8D 0.8617
12 RI2 0.8615
13 F91 0.8614
14 9RK 0.8610
15 UMP 0.8603
16 DCM 0.8601
17 DC 0.8601
18 3G3 0.8556
19 LC1 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LU5; Ligand: M7P; 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: 5lu5.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LU5; Ligand: M7P; 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: 5lu5.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5LU5; Ligand: M7P; 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: 5lu5.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5LU5; Ligand: M7P; 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: 5lu5.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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