Receptor
PDB id Resolution Class Description Source Keywords
1J18 2 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF A BETA-AMYLASE FROM BACILLUS CEREUS VAR COCRYSTALLIZED WITH MALTOSE BACILLUS CEREUS BETA-AMYLASE AMYLASE COMPLEX TIM BAREL MALTOSE HYDROLAS
Ref.: CRYSTAL STRUCTURE OF A CATALYTIC SITE MUTANT OF BET FROM BACILLUS CEREUS VAR. MYCOIDES COCRYSTALLIZED W MALTOPENTAOSE BIOCHEMISTRY V. 42 5574 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:1502;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
CA A:1500;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC GLC GLC B:1;
Valid;
none;
submit data
648.564 n/a OCC1O...
SO4 A:1501;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
BGC GLC C:1;
D:1;
Valid;
Valid;
none;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VEM 1.85 Å EC: 3.2.1.2 CRYSTAL STRUCTURE ANALYSIS OF BACILLUS CEREUS BETA-AMYLASE A OPTIMUM PH (6.5) BACILLUS CEREUS BETA-ALPHA-BARRELS OPTIMUM PH HYDROLASE
Ref.: ENGINEERING OF THE PH OPTIMUM OF BACILLUS CEREUS BETA-AMYLASE: CONVERSION OF THE PH OPTIMUM FROM A B TYPE TO A HIGHER-PLANT TYPE BIOCHEMISTRY V. 43 12523 2004
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1VEN - GLC C6 H12 O6 C([C@@H]1[....
2 1J18 - GLC GLC GLC GLC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC GLC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - GLC GLC n/a n/a
7 1J0Z - GLC GLC n/a n/a
8 1J10 - XYS GLC GLC n/a n/a
9 1J0Y - BGC C6 H12 O6 C([C@@H]1[....
10 1VEO - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VEN - GLC C6 H12 O6 C([C@@H]1[....
2 1J18 - GLC GLC GLC GLC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC GLC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - GLC GLC n/a n/a
7 1J0Z - GLC GLC n/a n/a
8 1J10 - XYS GLC GLC n/a n/a
9 1J0Y - BGC C6 H12 O6 C([C@@H]1[....
10 1VEO - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VEN - GLC C6 H12 O6 C([C@@H]1[....
2 1J18 - GLC GLC GLC GLC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC GLC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - GLC GLC n/a n/a
7 1J0Z - GLC GLC n/a n/a
8 1J10 - XYS GLC GLC n/a n/a
9 1J0Y - BGC C6 H12 O6 C([C@@H]1[....
10 1VEO - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC GLC GLC; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC 1 1
2 GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
3 GLC GLC GLC GLC GLC GLC 0.510638 0.939394
4 GLC GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
5 4PW 0.5 0.777778
Ligand no: 2; Ligand: BGC GLC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC GLC GLC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 BGC GLC GLC GLC 0.9840
2 GLC GLC AC1 0.9642
3 GLC G6D ADH GLC 0.9064
4 GLC GAL GLD ACI 0.9008
5 GLC G6D ACI GLC 0.8960
6 BGC GLC AC1 0.8951
7 GLC GLC DAF 0.8904
8 GLO GLC GLC GLC 0.8881
9 GLC GLC GLC BGC 0.8817
10 SOR GLC GLC GLC 0.8761
Ligand no: 2; Ligand: BGC GLC; Similar ligands found: 112
No: Ligand Similarity coefficient
1 BGC GLC 1.0000
2 GLC GLC 0.9998
3 GLC BGC 0.9911
4 BGC BGC 0.9873
5 NOJ GLC 0.9825
6 RR7 GLC 0.9809
7 BGC GLA 0.9666
8 GDQ GLC 0.9615
9 TW7 GLC 0.9579
10 XXX 0.9578
11 GLF B8D 0.9555
12 GLC GLA 0.9547
13 BDF GLC 0.9546
14 RZM 0.9514
15 IFM MAN 0.9463
16 BMA MAN 0.9454
17 GLC 7LQ 0.9446
18 MA1 GLC 0.9424
19 MYG 0.9420
20 SGC GLC 0.9405
21 FRU GLC 0.9377
22 BMA GLA 0.9347
23 DMJ MAN 0.9334
24 GLC IFM 0.9295
25 GLC DMJ 0.9284
26 DGO MAN 0.9279
27 DGO Z61 0.9207
28 7D1 MAN 0.9205
29 MAN IFM 0.9188
30 MAN MAN 0.9156
31 MAN MNM 0.9137
32 XMM 0.9115
33 XYP GCU 0.9108
34 BGC GAL 0.9101
35 ZEL MAN 0.9090
36 VDM 0.9087
37 MAN G63 0.9067
38 MAN GLC 0.9060
39 BQZ 0.9052
40 GLC GAL 0.9028
41 MMA MAN 0.8988
42 MBG GLA 0.8977
43 MA3 MA2 0.8973
44 BMA IFM 0.8954
45 IFM BMA 0.8954
46 GLC EDO GLC 0.8923
47 BMA BMA 0.8892
48 OTU 0.8852
49 ADN 0.8852
50 BGC BMA 0.8844
51 GAL GAL 0.8832
52 IXM 0.8825
53 EKH 0.8825
54 NOS 0.8823
55 FTU 0.8819
56 ABL 0.8812
57 BGC OXZ 0.8811
58 TBN 0.8807
59 FM2 0.8802
60 5ID 0.8800
61 BMA BGC 0.8796
62 UA2 0.8780
63 IFM BGC 0.8776
64 BEM BEM 0.8769
65 IMH 0.8764
66 9DI 0.8754
67 GLA BEZ 0.8752
68 AD3 0.8747
69 GAL FUC 0.8747
70 9MR 0.8746
71 FMC 0.8731
72 BGC Z9D 0.8723
73 A 0.8713
74 BNY 0.8697
75 MG7 0.8695
76 FMB 0.8694
77 Z5L MAN 0.8687
78 FM1 0.8686
79 ZT2 0.8677
80 Z4Y MAN 0.8675
81 GMP 0.8669
82 TOP 0.8668
83 26A 0.8666
84 GAL GLA 0.8663
85 DY9 0.8657
86 MTP 0.8652
87 DBM 0.8649
88 XYA 0.8648
89 GAT 0.8646
90 2AX 0.8635
91 145 0.8630
92 TAL 0.8626
93 CWU 0.8624
94 0B3 0.8621
95 XYP AHR 0.8621
96 D09 0.8620
97 PNA 0.8615
98 SGC BGC 0.8602
99 MHD GAL 0.8589
100 EMU 0.8585
101 DIF 0.8584
102 VHD 0.8576
103 XTS 0.8573
104 51P 0.8567
105 QRP 0.8563
106 XYP XIM 0.8560
107 VXM 0.8560
108 MTH 0.8557
109 UJ6 0.8547
110 ZT4 0.8532
111 XYS XYS 0.8518
112 YIO GAL 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VEM; Ligand: GLC GLC; 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: 1vem.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1VEM; Ligand: GLC GLC; 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: 1vem.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1VEM; Ligand: GLC GLC; 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: 1vem.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1VEM; Ligand: GLC GLC; 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: 1vem.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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