Receptor
PDB id Resolution Class Description Source Keywords
3OLI 1.5 Å EC: 3.2.1.1 STRUCTURES OF HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH ACARVIOSTATIN IV03 HOMO SAPIENS GLYCOSYLATION HYDROLASE-HYDROLASE INHIBITOR COMPLEX ACARVIIV03
Ref.: STRUCTURES OF HUMAN PANCREATIC ALPHA-AMYLASE IN COM ACARVIOSTATINS: IMPLICATIONS FOR DRUG DESIGN AGAINS DIABETES. J.STRUCT.BIOL. V. 174 196 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC A:511;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
CA A:497;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:498;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GLC GLC A:512;
Valid;
none;
submit data
358.296 n/a O1C(O...
GLC GLC GLC A:507;
Valid;
none;
submit data
504.438 n/a O1C(O...
HSD G6D GLC HSD G6D GLC GLC A:500;
Valid;
none;
Ki = 0.0416 uM
1113.08 n/a O(C1O...
MPD A:514;
A:515;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
PCA A:510;
Part of Protein;
none;
submit data
129.114 C5 H7 N O3 C1CC(...
SO4 A:499;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W93 1.35 Å EC: 3.2.1.1 HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH MONTBRETIN A HOMO SAPIENS AMYLASE GLUCOSYL HYDROLASE ENZYME INHIBITOR DIABETES HYDHYDROLASE INHIBITOR COMPLEX
Ref.: THE AMYLASE INHIBITOR MONTBRETIN A REVEALS A NEW GL INHIBITION MOTIF. NAT.CHEM.BIOL. V. 11 691 2015
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - 3SA C19 H33 N O13 C[C@@H]1[C....
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - HMC AGL GLC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - 3SA C19 H33 N O13 C[C@@H]1[C....
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - HMC AGL GLC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - 3SA C19 H33 N O13 C[C@@H]1[C....
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - HMC AGL GLC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
40 1G94 - DAF GLC DAF GLC GLC n/a n/a
41 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
42 1G9H - DAF BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: GLC GLC; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC 1 1
2 BGP 0.423077 0.707317
3 M6D 0.423077 0.707317
4 A6P 0.423077 0.707317
5 BG6 0.423077 0.707317
6 M6P 0.423077 0.707317
7 G6P 0.423077 0.707317
Ligand no: 3; Ligand: GLC GLC GLC; Similar ligands found: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC BGC 1 1
2 GLC GLC GLC 1 1
3 MAN MAN MAN 1 1
4 GLC GLC GLC GLC BGC 1 1
5 MLB 0.953488 1
6 MAN BMA 0.953488 1
7 GLA GLC 0.953488 1
8 BMA GLA 0.953488 1
9 BGC GLA 0.953488 1
10 LAK 0.953488 1
11 GAL GAL 0.953488 1
12 GLA BGC 0.953488 1
13 GLA BMA 0.953488 1
14 AHR AHR AHR 0.744681 0.857143
15 FUB AHR AHR 0.744681 0.857143
16 MAN MAN MAN MAN 0.736842 1
17 MAN MAN BMA MAN 0.736842 1
18 FUB AHR 0.717391 0.857143
19 AHR AHR 0.717391 0.857143
20 GLC GLC GLC GLC 0.684211 1
21 MAN MMA 0.666667 0.942857
22 GLC GLC GLC GLC GLC GLC 0.661017 1
23 GLC GLC GLC BGC 0.639344 1
24 M5S 0.612903 1
25 MAN BMA MAN MAN MAN 0.612903 1
26 MAN MAN MAN BMA MAN 0.58209 1
27 BMA BMA GLA BMA BMA 0.530303 1
28 MAN MMA MAN 0.52381 0.942857
29 FRU GLC GLA 0.523077 0.891892
30 RAF 0.523077 0.891892
31 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
32 NGB 0.492754 0.622642
33 GLA 0.488889 0.848485
34 BGC 0.488889 0.848485
35 MAN 0.488889 0.848485
36 ALL 0.488889 0.848485
37 GIV 0.488889 0.848485
38 BMA 0.488889 0.848485
39 GXL 0.488889 0.848485
40 GLC 0.488889 0.848485
41 WOO 0.488889 0.848485
42 GAL 0.488889 0.848485
43 SUC GLA 0.478873 0.891892
44 MAN H1M MAN 0.478261 0.868421
45 BMA BMA MAN 0.474576 0.970588
46 4CQ 0.46875 0.970588
47 WZ2 0.463768 0.868421
48 NAG MAN BMA 0.459459 0.733333
49 NAG MAN MAN 0.459459 0.733333
50 GAL GLC 0.45614 1
51 BGC GLC 0.45614 1
52 CBI 0.45614 1
53 MAL 0.45614 1
54 LAT 0.45614 1
55 LBT 0.45614 1
56 BGC GAL 0.45614 1
57 N9S 0.45614 1
58 B2G 0.45614 1
59 MAL MAL 0.45614 0.970588
60 MAB 0.45614 1
61 BMA GAL 0.45614 1
62 GAL BGC 0.45614 1
63 GLC BGC 0.45614 1
64 GLA GAL 0.45614 1
65 CBK 0.45614 1
66 GLC GAL 0.45614 1
67 BGC BMA 0.45614 1
68 GLA GLA 0.45614 1
69 BMA BMA 0.45614 1
70 RGG 0.454545 0.882353
71 WZ3 0.450704 0.916667
72 DEG 0.446429 0.769231
73 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
74 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
75 DMJ MAN 0.444444 0.727273
76 BMA BMA BMA BMA BMA BMA MAN 0.444444 0.970588
77 MAN BMA BMA BMA BMA BMA 0.444444 0.970588
78 NAG BMA MAN MAN MAN MAN 0.444444 0.733333
79 NOJ BGC 0.444444 0.727273
80 GLC BGC BGC BGC XYS BGC XYS XYS 0.4375 0.916667
81 IFM MAN 0.4375 0.744186
82 M6D 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 M6P 0.433962 0.674419
86 A6P 0.433962 0.674419
87 BGP 0.433962 0.674419
88 DGD 0.433735 0.733333
89 LB2 0.431034 1
90 MAN GLC 0.431034 1
91 M3M 0.431034 1
92 EBQ 0.431034 0.837838
93 EBG 0.431034 0.837838
94 BGC BGC XYS BGC 0.426667 0.942857
95 CT3 0.42623 1
96 MLR 0.42623 1
97 GLC GLC BGC GLC GLC GLC GLC 0.42623 1
98 CEY 0.42623 1
99 GLC BGC GLC 0.42623 1
100 GLC GAL GAL 0.42623 1
101 GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
102 GLC GLC BGC 0.42623 1
103 GLC GLC GLC GLC GLC GLC GLC 0.42623 1
104 BGC GLC GLC GLC GLC 0.42623 1
105 MAN MAN BMA BMA BMA BMA 0.42623 1
106 B4G 0.42623 1
107 MAN BMA BMA BMA BMA 0.42623 1
108 CEX 0.42623 1
109 BMA BMA BMA BMA BMA 0.42623 1
110 DXI 0.42623 1
111 GLC BGC BGC BGC BGC BGC 0.42623 1
112 CTT 0.42623 1
113 CTR 0.42623 1
114 BMA BMA BMA 0.42623 1
115 GLC GLC GLC GLC GLC 0.42623 1
116 BGC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 MAN BMA BMA 0.42623 1
119 MTT 0.42623 1
120 BMA BMA BMA BMA BMA BMA 0.42623 1
121 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
122 CE5 0.42623 1
123 BMA MAN BMA 0.42623 1
124 BGC GLC GLC GLC 0.42623 1
125 GLA GAL GLC 0.42623 1
126 GAL GAL GAL 0.42623 1
127 CE6 0.42623 1
128 GLC BGC BGC BGC BGC 0.42623 1
129 BGC BGC BGC BGC BGC BGC 0.42623 1
130 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
131 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
132 MT7 0.42623 1
133 BGC BGC BGC GLC 0.42623 1
134 CE8 0.42623 1
135 HEX GLC 0.423729 0.714286
136 BHG 0.423729 0.714286
137 GLC HEX 0.423729 0.714286
138 JZR 0.423729 0.714286
139 TRE 0.42 1
140 WZ5 0.418605 0.702128
141 GAL GAL SO4 0.41791 0.702128
142 KGM 0.416667 0.738095
143 B7G 0.416667 0.738095
144 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
145 BGC BGC 0.413793 1
146 2M4 0.413793 1
147 MAN MAN 0.413793 1
148 MMA 0.411765 0.857143
149 AMG 0.411765 0.857143
150 MBG 0.411765 0.857143
151 GYP 0.411765 0.857143
152 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
155 SER MAN 0.409836 0.775
156 BOG 0.409836 0.738095
157 BNG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 GLC GLC XYS XYS 0.408451 0.914286
160 GL1 0.407407 0.697674
161 M1P 0.407407 0.697674
162 XGP 0.407407 0.697674
163 G1P 0.407407 0.697674
164 6SA 0.40625 0.733333
165 AXR BXY BXY BXX 0.405405 0.789474
166 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
167 GAL FUC 0.403226 0.941176
168 GAL BGC NAG GAL 0.402597 0.733333
169 GAL BGC BGC XYS 0.4 0.942857
Ligand no: 4; Ligand: HSD G6D GLC HSD G6D GLC GLC; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI G6D GLC ACI G6D GLC GLC 1 1
2 HSD G6D GLC HSD G6D GLC GLC 1 1
3 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 1 1
4 HSD G6D GLC HSD G6D GLC BGC 1 1
5 ACR GLC GLC GLC GLC 0.878049 0.957447
6 ACR GLC 0.878049 0.957447
7 GLC GLC AGL HMC GLC 0.831461 0.957447
8 GLC GLC DAF BGC 0.831461 0.957447
9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.831461 0.978723
10 ACR GLC GLC GLC 0.831461 0.957447
11 GLC GLC ACI G6D GLC GLC 0.831461 0.957447
12 AGL GLC HMC AGL GLC BGC 0.795699 0.978723
13 GLC ACI G6D GLC 0.786517 0.957447
14 GLC ACI GLD GAL 0.786517 0.957447
15 BGC GLC DAF GLC GLC GLC DAF 0.72 0.979167
16 7SA 0.571429 0.958333
17 ACR 0.534653 0.916667
18 QPS 0.534653 0.916667
19 DAF GLC GLC 0.52 0.854167
20 ACI GLD GLC GAL 0.52 0.854167
21 DAF BGC GLC 0.52 0.854167
22 AAO 0.509259 0.916667
23 ARE 0.509259 0.916667
24 ACG 0.504587 0.916667
25 AC1 GLC AC1 BGC 0.485981 0.895833
26 GLC GLC G6D ACI GLC GLC GLC 0.485981 0.854167
27 DAF GLC DAF GLC GLC 0.485981 0.895833
28 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.485981 0.895833
29 ACI G6D GLC ACI G6D BGC 0.485981 0.895833
30 ACI GLD GLC ACI G6D BGC 0.485981 0.895833
31 BGC GLC AC1 GLC GLC GLC AC1 0.485981 0.895833
32 3SA 0.485149 0.916667
33 DAF BGC 0.47 0.854167
34 DAF GLC 0.47 0.854167
35 ABC 0.46087 0.916667
36 GLC GLC GLC G6D ADH GLC 0.451327 0.9
37 GLC AGL GLC HMC 0.45045 0.897959
38 GLC ACI G6D BGC 0.448598 0.854167
39 GLC G6D ACI GLC 0.448598 0.854167
40 GLC G6D ADH GLC 0.448598 0.854167
41 GLC ACI GLD GLC 0.448598 0.854167
42 QV4 0.445455 0.916667
43 HMC AGL GLC 0.428571 0.897959
44 6SA 0.42623 0.916667
45 IAB 0.418803 0.916667
46 GLC BGC BGC BGC BGC BGC 0.41573 0.702128
47 BGC GLC GLC GLC GLC 0.41573 0.702128
48 MAN MAN BMA BMA BMA BMA 0.41573 0.702128
49 GLC GAL GAL 0.41573 0.702128
50 BGC BGC BGC BGC BGC BGC 0.41573 0.702128
51 MAN BMA BMA BMA BMA 0.41573 0.702128
52 BGC GLC GLC 0.41573 0.702128
53 CE5 0.41573 0.702128
54 CE6 0.41573 0.702128
55 GLA GAL GLC 0.41573 0.702128
56 CTT 0.41573 0.702128
57 DXI 0.41573 0.702128
58 CTR 0.41573 0.702128
59 BGC BGC BGC GLC 0.41573 0.702128
60 GLC BGC BGC BGC BGC 0.41573 0.702128
61 BMA BMA BMA BMA BMA BMA 0.41573 0.702128
62 GLC GLC BGC 0.41573 0.702128
63 MTT 0.41573 0.702128
64 BMA BMA BMA BMA BMA 0.41573 0.702128
65 CEX 0.41573 0.702128
66 BGC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
67 B4G 0.41573 0.702128
68 GAL GAL GAL 0.41573 0.702128
69 GLC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.41573 0.702128
71 MT7 0.41573 0.702128
72 GLC GLC BGC GLC GLC GLC GLC 0.41573 0.702128
73 CT3 0.41573 0.702128
74 BMA BMA BMA 0.41573 0.702128
75 BGC GLC GLC GLC 0.41573 0.702128
76 GLC GLC GLC GLC GLC 0.41573 0.702128
77 MLR 0.41573 0.702128
78 CE8 0.41573 0.702128
79 BMA MAN BMA 0.41573 0.702128
80 MAN BMA BMA 0.41573 0.702128
81 CEY 0.41573 0.702128
82 GLC BGC BGC 0.41573 0.702128
83 GLC BGC GLC 0.41573 0.702128
84 GLC GLC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
85 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.41573 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W93; Ligand: 3L9; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 4w93.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CQG 55C 0.04538 0.40431 1.20968
2 4IEE AGS 0.04307 0.40058 1.42857
3 3CV2 OXL 0.0353 0.40751 1.81452
4 2AWN ADP 0.03792 0.409 2.09974
5 3DZD ADP 0.02208 0.40152 2.17391
6 1D8C GLV 0.04654 0.40312 2.21774
7 3PXP MYR 0.0135 0.4084 2.39726
8 3TK1 GDP 0.02612 0.41619 2.42424
9 2OG2 MLI 0.01093 0.42957 2.50696
10 1GOJ ADP 0.02105 0.42421 2.53521
11 2FSH ANP 0.01741 0.42134 2.62097
12 2XZ9 PYR 0.03334 0.41175 2.77778
13 3B9Q MLI 0.01939 0.41833 2.98013
14 1LVG ADP 0.04188 0.40506 3.0303
15 4L80 OXL 0.009657 0.44085 3.16092
16 5CGM MAL 0.004803 0.44134 3.22581
17 5E5U MLI 0.03637 0.40903 3.40909
18 1VB9 GLC GLC GLC GLC GLC GLC 0.0001294 0.49723 3.42742
19 4M56 GLO 0.02674 0.4173 3.83065
20 1ESW ACR 0.0157 0.4157 3.83065
21 3A1S GDP 0.016 0.4153 3.87597
22 3EDF ACX 0.00001037 0.54129 4.03226
23 3EDF CE6 0.00001417 0.52978 4.03226
24 5TSH ADP 0.03156 0.41385 4.03226
25 2X1L ADN 0.03337 0.40275 4.03226
26 4N49 MGT 0.02235 0.41984 4.20561
27 3COB ADP 0.03666 0.41128 4.33604
28 3CXO 3LR 0.02282 0.41516 4.33735
29 3CXO 1N5 0.02983 0.40527 4.33735
30 2XT3 ADP 0.007172 0.44984 4.36047
31 4UYF 73B 0.01792 0.42761 4.54545
32 2VVG ADP 0.01326 0.43799 4.57143
33 1T5C ADP 0.03584 0.40624 4.58453
34 1F9V ADP 0.01521 0.43147 4.61095
35 3K8L CEY 0.00008899 0.48591 4.6371
36 3K8L MT7 0.0002703 0.44771 4.6371
37 3O01 DXC 0.0099 0.42052 5.19481
38 3Q72 GNP 0.03619 0.40459 5.42169
39 2D3N GLC 0.000009965 0.47959 5.56701
40 2D3N GLC GLC GLC GLC GLC GLC 0.00001096 0.46771 5.56701
41 2D3N GLC GLC GLC GLC 0.00001527 0.45322 5.56701
42 3PQC GDP 0.02716 0.41527 5.64103
43 2CBZ ATP 0.04081 0.40383 5.90717
44 4LC1 GDP 0.02939 0.4056 5.93472
45 2KIN ADP 0.01827 0.42643 6
46 4TVD BGC 0.00001982 0.58706 6.25
47 2FHF GLC GLC GLC GLC 0.00003631 0.49348 6.25
48 1Z0A GDP 0.03623 0.40091 6.89655
49 1G6H ADP 0.03959 0.40555 7.00389
50 4WZ6 ATP 0.0352 0.41128 7.24138
51 1J0I GLC GLC GLC 0.00007334 0.53809 7.66129
52 2GDV BGC 0.00004924 0.40598 7.7381
53 3EZ2 ADP 0.03166 0.40767 8.0402
54 1JJ7 ADP 0.02116 0.42096 8.84615
55 2PZE ATP 0.0293 0.41644 9.17031
56 3KLL MAL 0.001266 0.40939 9.67742
57 4M1U A2G MBG 0.02255 0.41484 10
58 2ZID GLC GLC GLC 0.00005832 0.52408 10.0806
59 3CZG GLC 0.003359 0.46398 10.2823
60 3GBE NOJ 0.0001032 0.54932 10.4839
61 3WY2 BGC 0.00002953 0.52644 10.8871
62 2PWG CTS 0.0001497 0.49435 10.8871
63 5BRP PNG 0.004078 0.46243 11.2903
64 3AXI GLC 0.0001301 0.5022 11.8952
65 3LRE ADP 0.0141 0.43522 12.6761
66 1P7T PYR 0.006274 0.45688 12.9032
67 1LWJ ACG 0.000004898 0.44569 13.3787
68 3H4S ADP 0.02627 0.41932 14.0741
69 3VM7 GLC 0.000002375 0.64936 14.6341
70 2YMZ LAT 0.02333 0.41195 15.3846
71 4HPH SUC 0.00005214 0.53244 17.7419
72 1JDC GLC GLC GLC GLC 0.000009191 0.4474 20.2797
73 1QHO ABD 0.000003603 0.52468 33.4677
74 8CGT TM6 0.0000002634 0.59887 34.4758
75 1UKQ GLC ACI G6D GLC 0.0000007781 0.56689 36.2903
76 2CXG GLC G6D ACI GLC 0.000000581 0.52232 36.6936
77 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000002507 0.60645 38.3064
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