Receptor
PDB id Resolution Class Description Source Keywords
4HNC 1.89 Å EC: 5.1.2.2 P. PUTIDA C92S/K166C/C264S MANDELATE RACEMASE CO-CRYSTALLIZE BENZILIC ACID PSEUDOMONAS PUTIDA ENOLASE SUPERFAMILY ENZYME ISOMERASE
Ref.: POTENT INHIBITION OF MANDELATE RACEMASE BY A FLUORI SUBSTRATE-PRODUCT ANALOGUE WITH A NOVEL BINDING MOD BIOCHEMISTRY V. 53 1169 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
0UT B:402;
A:402;
Valid;
Valid;
none;
none;
Ki = 0.67 mM
228.243 C14 H12 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6VIM 2 Å EC: 5.1.2.2 P. PUTIDA MANDELATE RACEMASE CO-CRYSTALLIZED WITH PHENYLBORO PSEUDOMONAS PUTIDA INHIBITOR BORONATE ISOMERASE ISOMERASE-INHIBITOR COMPLEX
Ref.: POTENT INHIBITION OF MANDELATE RACEMASE BY BORONIC BORON AS A MIMIC OF A CARBON ACID CENTER. BIOCHEMISTRY V. 59 3026 2020
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MRA - APG C9 H10 O3 C[C@](c1cc....
2 6VIM Ki = 1.8 uM PBC C6 H7 B O2 B(c1ccccc1....
3 3UXL Ki = 2.7 uM CFI C6 H6 N2 O2 c1ccc(cc1)....
4 1DTN - APG C9 H10 O3 C[C@](c1cc....
5 4FP1 Ki = 0.027 mM BFM C4 H2 F6 O3 C(=O)(C(C(....
6 4HNC Ki = 0.67 mM 0UT C14 H12 O3 c1ccc(cc1)....
7 1MDL - RMN C8 H8 O3 c1ccc(cc1)....
8 1MDR - APG C9 H10 O3 C[C@](c1cc....
9 3UXK Ki = 11.7 uM BHO C7 H7 N O2 c1ccc(cc1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MRA - APG C9 H10 O3 C[C@](c1cc....
2 6VIM Ki = 1.8 uM PBC C6 H7 B O2 B(c1ccccc1....
3 3UXL Ki = 2.7 uM CFI C6 H6 N2 O2 c1ccc(cc1)....
4 1DTN - APG C9 H10 O3 C[C@](c1cc....
5 4FP1 Ki = 0.027 mM BFM C4 H2 F6 O3 C(=O)(C(C(....
6 4HNC Ki = 0.67 mM 0UT C14 H12 O3 c1ccc(cc1)....
7 1MDL - RMN C8 H8 O3 c1ccc(cc1)....
8 1MDR - APG C9 H10 O3 C[C@](c1cc....
9 3UXK Ki = 11.7 uM BHO C7 H7 N O2 c1ccc(cc1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MRA - APG C9 H10 O3 C[C@](c1cc....
2 6VIM Ki = 1.8 uM PBC C6 H7 B O2 B(c1ccccc1....
3 3UXL Ki = 2.7 uM CFI C6 H6 N2 O2 c1ccc(cc1)....
4 1DTN - APG C9 H10 O3 C[C@](c1cc....
5 4FP1 Ki = 0.027 mM BFM C4 H2 F6 O3 C(=O)(C(C(....
6 4HNC Ki = 0.67 mM 0UT C14 H12 O3 c1ccc(cc1)....
7 1MDL - RMN C8 H8 O3 c1ccc(cc1)....
8 1MDR - APG C9 H10 O3 C[C@](c1cc....
9 3UXK Ki = 11.7 uM BHO C7 H7 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0UT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0UT 1 1
2 APG 0.529412 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: 0UT; Similar ligands found: 52
No: Ligand Similarity coefficient
1 1PC 0.9406
2 87L 0.9344
3 H3W 0.9323
4 1OH 0.9176
5 0KK 0.9143
6 2OH 0.9089
7 YTZ 0.9029
8 GVQ 0.9014
9 A08 0.9014
10 VJP 0.9007
11 SFY 0.8997
12 3VW 0.8991
13 P3Z 0.8990
14 NZ2 0.8946
15 M5B 0.8922
16 27N 0.8921
17 7Y3 0.8887
18 08D 0.8884
19 BZQ 0.8863
20 HCA 0.8861
21 DY8 0.8861
22 MYT 0.8857
23 6JD 0.8837
24 CW6 0.8820
25 AOZ 0.8798
26 NBB 0.8778
27 6WT 0.8776
28 AVO 0.8776
29 2BQ 0.8768
30 OIA 0.8758
31 CIT 0.8751
32 HUB 0.8737
33 N6W 0.8726
34 FLC 0.8715
35 ISJ 0.8709
36 RV1 0.8701
37 67Y 0.8689
38 S2T 0.8686
39 CCB 0.8670
40 B2K 0.8666
41 ISC 0.8661
42 GTC 0.8660
43 DI9 0.8647
44 KZ9 0.8636
45 27L 0.8635
46 KDO 0.8621
47 29Q 0.8616
48 GLY LEU 0.8612
49 YKN 0.8568
50 0OL 0.8568
51 HUP 0.8561
52 1PL 0.8561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6VIM; Ligand: PBC; 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: 6vim.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6VIM; Ligand: PBC; 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: 6vim.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6VIM; Ligand: PBC; 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: 6vim.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6VIM; Ligand: PBC; 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: 6vim.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6VIM; Ligand: PBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6vim.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6VIM; Ligand: PBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6vim.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6VIM; Ligand: PBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6vim.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6VIM; Ligand: PBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 6vim.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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