Receptor
PDB id Resolution Class Description Source Keywords
2GVY 1.8 Å EC: 3.2.1.1 MONOCLINIC CRYSTAL FORM OF ASPERGILLUS NIGER ALPHA-AMYLASE I WITH MALTOSE AT 1.8 A RESOLUTION ASPERGILLUS ORYZAE (BETA-ALPHA)8 BARREL HYDROLASE
Ref.: MONOCLINIC CRYSTAL FORM OF ASPERGILLUS NIGER ALPHA-IN COMPLEX WITH MALTOSE AT 1.8 ANGSTROMS RESOLUTION ACTA CRYSTALLOGR.,SECT.F V. 62 716 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GLC H:1;
C:1;
E:1;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
n/a n/a
CA A:801;
B:802;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC D:1;
F:1;
G:1;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
360.312 n/a OCC1C...
NAG A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GVY 1.8 Å EC: 3.2.1.1 MONOCLINIC CRYSTAL FORM OF ASPERGILLUS NIGER ALPHA-AMYLASE I WITH MALTOSE AT 1.8 A RESOLUTION ASPERGILLUS ORYZAE (BETA-ALPHA)8 BARREL HYDROLASE
Ref.: MONOCLINIC CRYSTAL FORM OF ASPERGILLUS NIGER ALPHA-IN COMPLEX WITH MALTOSE AT 1.8 ANGSTROMS RESOLUTION ACTA CRYSTALLOGR.,SECT.F V. 62 716 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 7TAA - ABC C37 H63 N O26 C[C@@H]1[C....
2 2GVY - GLC GLC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 7TAA - ABC C37 H63 N O26 C[C@@H]1[C....
2 2GVY - GLC GLC n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 6SAU - BGC GLC AC1 GLC AC1 n/a n/a
2 3VM7 - GLC C6 H12 O6 C([C@@H]1[....
3 7TAA - ABC C37 H63 N O26 C[C@@H]1[C....
4 2GVY - GLC GLC n/a n/a
5 6SAO - BGC GLC AC1 GLC AC1 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GLC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: GLC GLC; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA 1 1
2 MAN 1 1
3 BGC GAL 1 1
4 WOO 1 1
5 GLC GLC 1 1
6 GXL 1 1
7 GLA 1 1
8 GAL GAL 1 1
9 ALL 1 1
10 GAL 1 1
11 BGC 1 1
12 GLC 1 1
13 GIV 1 1
14 FUB 0.653846 0.866667
15 BDR 0.653846 0.866667
16 32O 0.653846 0.866667
17 AHR 0.653846 0.866667
18 Z6J 0.653846 0.866667
19 RIB 0.653846 0.866667
20 BGC GLC GLC GLC GLC GLC 0.488889 0.848485
21 BGC GLC GLC GLC GLC 0.488889 0.848485
22 EMZ 0.472222 0.794118
23 M6P 0.461538 0.675
24 BGP 0.461538 0.675
25 BG6 0.461538 0.675
26 G6P 0.461538 0.675
27 M6D 0.461538 0.675
28 A6P 0.461538 0.675
29 2H5 0.457143 0.875
30 X6X 0.457143 0.777778
31 GCS 0.457143 0.777778
32 SHG 0.457143 0.875
33 1GN 0.457143 0.777778
34 95Z 0.457143 0.777778
35 G2F 0.457143 0.875
36 GAF 0.457143 0.875
37 G3F 0.457143 0.875
38 2FG 0.457143 0.875
39 PA1 0.457143 0.777778
40 GAL GLA 0.454545 0.848485
41 SGC BGC 0.444444 0.8
42 3MG 0.444444 0.875
43 ZB1 0.444444 0.875
44 YIO 0.441176 0.870968
45 2GS 0.432432 0.875
46 AHR AHR 0.428571 0.764706
47 GLF 0.428571 0.84375
48 FUC GAL 0.416667 0.848485
49 GLC GLC GLC GLC BGC GLC GLC 0.416667 0.848485
50 MAN BMA BMA BMA BMA BMA BMA 0.416667 0.848485
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
52 BGC BGC BGC 0.408163 0.848485
53 BGC BGC BGC BGC BGC 0.408163 0.848485
54 SGC SGC BGC 0.408163 0.8
55 GLC BGC BGC BGC 0.408163 0.848485
56 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
57 BGC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
58 YIO GAL 0.405405 0.771429
59 NGA 0.404762 0.7
60 HSQ 0.404762 0.7
61 BM3 0.404762 0.7
62 NDG 0.404762 0.7
63 A2G 0.404762 0.7
64 NAG 0.404762 0.7
65 AHR AHR AHR AHR AHR 0.4 0.764706
66 AHR AHR AHR AHR 0.4 0.764706
67 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Ligands (3D)
Ligand no: 1; 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
Ligand no: 2; Ligand: GLC GLC; Similar ligands found: 137
No: Ligand Similarity coefficient
1 BGC GLC 0.9998
2 GLC BGC 0.9998
3 BGC BGC 0.9995
4 SHG BGC 0.9950
5 NOJ GLC 0.9866
6 TW7 GLC 0.9819
7 ABL 0.9809
8 RR7 GLC 0.9769
9 MAN GLC 0.9758
10 GLF B8D 0.9725
11 BGC Z9D 0.9701
12 BMA BGC 0.9681
13 VDM 0.9677
14 GDQ GLC 0.9660
15 GLC GLA 0.9620
16 MA1 GLC 0.9606
17 BDF GLC 0.9563
18 GCS GCS 0.9561
19 GLC IFM 0.9533
20 GLC DMJ 0.9533
21 GLC 7LQ 0.9524
22 9MR 0.9514
23 BGC GLA 0.9512
24 PA1 GCS 0.9485
25 RZM 0.9455
26 GLC GAL 0.9449
27 FRU GLC 0.9443
28 7D1 MAN 0.9427
29 BMA GAL 0.9409
30 SGC GLC 0.9403
31 IFM MAN 0.9398
32 MYG 0.9392
33 MAN IFM 0.9389
34 BGC OXZ 0.9373
35 BMA MAN 0.9361
36 DMJ MAN 0.9357
37 DGO Z61 0.9338
38 MAN G63 0.9335
39 DGO MAN 0.9332
40 MAN MNM 0.9332
41 MAN MAN 0.9325
42 MMA MAN 0.9313
43 BMA GLA 0.9307
44 IDC 0.9300
45 IFM BGC 0.9298
46 IFM BMA 0.9239
47 Z9N GLC 0.9205
48 GLA GLA 0.9196
49 ZEL MAN 0.9192
50 XYP GCU 0.9176
51 BMA BMA 0.9164
52 3CU GLC 0.9110
53 GLC EDO GLC 0.9109
54 ISX 0.9090
55 MBG GLA 0.9090
56 BQZ 0.9079
57 NOJ BGC 0.9076
58 OTU 0.9075
59 RAM GAD 0.9073
60 XMM 0.9058
61 MAN BMA 0.9057
62 GCU BGC 0.9050
63 MA3 MA2 0.9031
64 BEM BEM 0.9025
65 D2M 0.9015
66 145 0.8995
67 7K2 0.8994
68 BMA IFM 0.8992
69 FRU GAL 0.8991
70 BEM LGU 0.8977
71 IXM 0.8972
72 MHD GAL 0.8955
73 Z5L MAN 0.8946
74 NKH 0.8934
75 LG9 GLC 0.8924
76 XYP XYP 0.8911
77 GLC FRU 0.8902
78 GLC G6P 0.8884
79 MVL BMA 0.8878
80 GLO BGC 0.8878
81 ADA ADA 0.8876
82 MSX MAN 0.8872
83 GAL FUC 0.8837
84 GAA 0.8830
85 FEQ 0.8815
86 EGA GLA 0.8808
87 GLA BEZ 0.8808
88 GTR AQA 0.8806
89 GPM GLC 0.8798
90 DSQ 0.8794
91 TTZ 0.8780
92 DTK 0.8775
93 6EN 0.8773
94 PNA 0.8756
95 NQK 0.8729
96 AHR FUB 0.8724
97 QRP 0.8720
98 683 0.8717
99 XYS XYS 0.8713
100 QUE 0.8699
101 4P8 0.8697
102 TOP 0.8693
103 JMS 0.8692
104 GTR ADA 0.8684
105 IW1 0.8683
106 SDT 0.8682
107 NQE 0.8678
108 FHI 0.8678
109 FUB FUB 0.8667
110 PNW 0.8665
111 BNY 0.8663
112 2AX 0.8660
113 IPD MAN 0.8655
114 ZT2 0.8651
115 1FL 0.8650
116 NE1 0.8648
117 581 0.8637
118 64I 0.8635
119 DIF 0.8634
120 A7M 0.8603
121 XTS 0.8598
122 GS1 GS1 0.8593
123 041 0.8588
124 6J3 0.8583
125 BRY 0.8579
126 EZB 0.8578
127 AD3 0.8576
128 4GU 0.8571
129 CC6 0.8570
130 BWG 0.8568
131 IW6 0.8568
132 6BK 0.8562
133 SMI 0.8559
134 DY9 0.8555
135 17C 0.8553
136 Q7U 0.8547
137 3CA 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GVY; Ligand: BGC 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: 2gvy.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GVY; Ligand: GLC GLC; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2gvy.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2CXG GLC G6D ACI GLC 43.5146
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