Receptor
PDB id Resolution Class Description Source Keywords
4FP1 1.68 Å EC: 5.1.2.2 P. PUTIDA MANDELATE RACEMASE CO-CRYSTALLIZED WITH 3,3,3-TRIF HYDROXY-2-(TRIFLUOROMETHYL) PROPIONIC ACID PSEUDOMONAS PUTIDA ENOLASE SUPERFAMILY ENZYME ISOMERASE-ISOMERASE INHIBITOR CO
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...
BFM B:402;
A:402;
Valid;
Valid;
none;
none;
Ki = 0.027 mM
212.047 C4 H2 F6 O3 C(=O)...
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: BFM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BFM 1 1
2 TFA 0.529412 0.6
3 OAF 0.454545 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: BFM; Similar ligands found: 62
No: Ligand Similarity coefficient
1 FAC 0.9297
2 ENL 0.9278
3 CAH 0.9184
4 NHC 0.9121
5 CNL 0.9086
6 CGB 0.9068
7 210 0.9061
8 CAX 0.8958
9 CAM 0.8957
10 4PW 0.8930
11 N8P 0.8927
12 911 0.8900
13 308 0.8896
14 PBE 0.8862
15 OFQ 0.8857
16 MFU 0.8851
17 FPK 0.8843
18 ADO 0.8839
19 N7P 0.8830
20 B0D 0.8819
21 8EZ 0.8789
22 FLC 0.8786
23 TLA 0.8780
24 PAV 0.8779
25 LFR 0.8775
26 FUC 0.8773
27 TCM 0.8771
28 BMA 0.8768
29 IPM 0.8753
30 FRU 0.8750
31 CIT 0.8749
32 DZX 0.8748
33 4TE 0.8738
34 FUB 0.8712
35 SF9 0.8708
36 1U5 0.8704
37 OEM 0.8679
38 RIP 0.8679
39 GLC 0.8675
40 CAE 0.8673
41 BDR 0.8670
42 TMH 0.8669
43 EU7 0.8668
44 INS 0.8665
45 ADM 0.8645
46 GLA 0.8645
47 FUL 0.8644
48 AHR 0.8619
49 ASC 0.8616
50 BDF 0.8616
51 SOE 0.8603
52 XYP 0.8601
53 GAF 0.8599
54 2BN 0.8597
55 9TY 0.8589
56 RUU 0.8585
57 RIM 0.8582
58 PAF 0.8574
59 0MK 0.8568
60 5HY 0.8546
61 FUF 0.8533
62 WTZ 0.8520
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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