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Receptor
PDB id Resolution Class Description Source Keywords
4BT5 1.1 Å EC: 4.1.1.5 ACETOLACTATE DECARBOXYLASE WITH A BOUND (2S,3R)-2,3- DIHYDROXY-2-METHYLBUTANOIC ACID BREVIBACILLUS BREVIS LYASE ACETOIN BIOSYNTHESIS STEREOSELECTIVE DECARBOXYLATIONBIFUNCTIONAL ENZYME
Ref.: STRUCTURE AND MECHANISM OF ACETOLACTATE DECARBOXYLA ACS CHEM.BIOL. V. 8 2339 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
23B A:302;
Valid;
none;
Ki = 0.76 mM
134.13 C5 H10 O4 C[C@H...
ZN A:301;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BT5 1.1 Å EC: 4.1.1.5 ACETOLACTATE DECARBOXYLASE WITH A BOUND (2S,3R)-2,3- DIHYDROXY-2-METHYLBUTANOIC ACID BREVIBACILLUS BREVIS LYASE ACETOIN BIOSYNTHESIS STEREOSELECTIVE DECARBOXYLATIONBIFUNCTIONAL ENZYME
Ref.: STRUCTURE AND MECHANISM OF ACETOLACTATE DECARBOXYLA ACS CHEM.BIOL. V. 8 2339 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BT3 Ki = 1.72 mM WTZ C5 H10 O4 C[C@H]([C@....
2 4BT5 Ki = 0.76 mM 23B C5 H10 O4 C[C@H]([C@....
3 4BT4 Ki = 7.68 mM QFH C5 H10 O4 C[C@@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BT3 Ki = 1.72 mM WTZ C5 H10 O4 C[C@H]([C@....
2 4BT5 Ki = 0.76 mM 23B C5 H10 O4 C[C@H]([C@....
3 4BT4 Ki = 7.68 mM QFH C5 H10 O4 C[C@@H]([C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BT3 Ki = 1.72 mM WTZ C5 H10 O4 C[C@H]([C@....
2 4BT5 Ki = 0.76 mM 23B C5 H10 O4 C[C@H]([C@....
3 4BT4 Ki = 7.68 mM QFH C5 H10 O4 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 23B; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 WTZ 1 1
2 23B 1 1
3 QFH 1 1
4 LAC 0.428571 0.631579
5 2OP 0.428571 0.631579
6 MIC 0.419355 0.692308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BT5; Ligand: 23B; Similar sites found with APoc: 71
This union binding pocket(no: 1) in the query (biounit: 4bt5.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5JGA 6KC None
2 2HKA C3S None
3 4TXJ THM 1.94553
4 1G0N NDP 1.94553
5 2PFY PCA 2.33463
6 4IV9 FAD 2.33463
7 2BII MTV 2.33463
8 4JGT PYR 2.33463
9 3OJI PYV 2.6455
10 4HXY NDP 2.72374
11 4G5H NAP 2.72374
12 4G5H UD7 2.72374
13 2IVD FAD 2.72374
14 3HQP OXL 2.72374
15 6AMI TRP 2.72374
16 3AFN NAP 2.72374
17 4NU0 AP5 2.76498
18 4R38 RBF 2.85714
19 4CQM NAP 2.86885
20 4CL6 7SB 2.92398
21 5OSW DIU 3.11284
22 3W54 RNB 3.11284
23 1VKF CIT 3.19149
24 3KP6 SAL 3.31126
25 1A27 NAP 3.50195
26 4IY7 KOU 3.50195
27 4IX4 ADP 3.50195
28 1I8T FAD 3.50195
29 4IY7 0JO 3.50195
30 4HWS 1B3 3.50195
31 4IYO 0JO 3.50195
32 4NKW PLO 3.50195
33 3EYA TDP 3.50195
34 5OMY 9YE 3.50195
35 2DX7 CIT 3.50877
36 4FZV SAM 3.76569
37 4RHE FMN 3.82775
38 5SWI BMA 4.28016
39 5VAD PRO 4.28016
40 5NNA BZM 4.54545
41 2UUU PL3 4.66926
42 2UUU FAD 4.66926
43 6B9T 2HE 4.66926
44 6B9R 2HE 4.66926
45 1U1W 3HA 4.66926
46 5OJI ISN 4.66926
47 5OJI NAP 4.66926
48 4MIB 28M 5.44747
49 4PIV NDP 5.44747
50 5B4T NAD 5.44747
51 5B4T 3HR 5.44747
52 4MNS 2AX 5.66038
53 1LL2 UPG 5.83658
54 3L24 GOA 5.83658
55 4JGP PYR 5.99078
56 1NZY BCA 6.22568
57 4ZWP M44 6.22568
58 3FV3 IVA VAL VAL STA ALA STA 6.61479
59 3STD MQ0 6.66667
60 2AMT GPP 6.91824
61 4M26 SIN 7.393
62 4M26 ZZU 7.393
63 2RAB FAD 7.393
64 6C1S EFV 7.7821
65 3GGF GVD 8.30565
66 5J8Q ALA 8.56031
67 4WT2 3UD 8.57143
68 3WSJ MK1 8.62069
69 3FPZ AHZ 9.33852
70 3HX3 RET 12.8405
71 3FON VAL ASN ASP ILE PHE GLU ALA ILE 23
Pocket No.: 2; Query (leader) PDB : 4BT5; Ligand: 23B; 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: 4bt5.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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