Receptor
PDB id Resolution Class Description Source Keywords
3OLG 2.3 Å EC: 3.2.1.1 STRUCTURES OF HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH ACARVIOSTATIN III03 HOMO SAPIENS GLYCOSYLATION HYDROLASE-HYDROLASE INHIBITOR COMPLEX ACARVIIII03
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
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 A:512;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
GLC GLC BGC A:513;
Valid;
none;
submit data
504.438 n/a O(C1O...
GLC GLC GLC BGC A:507;
Valid;
none;
submit data
666.579 n/a O(C1O...
HSD G6D GLC HSD G6D GLC BGC A:500;
Valid;
none;
Ki = 0.0143 uM
1113.08 n/a O(C1O...
PCA A:511;
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: GLC; 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 BGC; Similar ligands found: 333
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA GAL GLC 1 1
2 GLC GAL GAL 1 1
3 MAN MAN BMA BMA BMA BMA 1 1
4 CEX 1 1
5 MAN BMA BMA 1 1
6 CT3 1 1
7 MTT 1 1
8 BGC GLC GLC GLC 1 1
9 BGC BGC BGC GLC 1 1
10 GLC BGC GLC 1 1
11 CE8 1 1
12 MLR 1 1
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
14 GAL GAL GAL 1 1
15 BGC GLC GLC GLC GLC GLC GLC 1 1
16 MT7 1 1
17 GLC BGC BGC 1 1
18 CEY 1 1
19 BMA BMA BMA 1 1
20 GLC BGC BGC BGC BGC BGC 1 1
21 MAN BMA BMA BMA BMA 1 1
22 GLC GLC BGC GLC GLC GLC GLC 1 1
23 B4G 1 1
24 BGC GLC GLC 1 1
25 GLC GLC BGC 1 1
26 GLC GLC GLC GLC GLC GLC GLC 1 1
27 DXI 1 1
28 GLC BGC BGC BGC BGC 1 1
29 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
30 GLC GLC GLC GLC GLC 1 1
31 CTT 1 1
32 BMA BMA BMA BMA BMA 1 1
33 BMA BMA BMA BMA BMA BMA 1 1
34 BGC GLC GLC GLC GLC 1 1
35 BMA MAN BMA 1 1
36 CE5 1 1
37 CTR 1 1
38 CE6 1 1
39 BGC BGC BGC BGC BGC BGC 1 1
40 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
41 BMA BMA BMA BMA BMA BMA MAN 0.916667 0.970588
42 MAN BMA BMA BMA BMA BMA 0.916667 0.970588
43 BGC BMA 0.909091 1
44 LBT 0.909091 1
45 LAT 0.909091 1
46 GLC BGC 0.909091 1
47 GAL GLC 0.909091 1
48 BGC GAL 0.909091 1
49 MAB 0.909091 1
50 GLA GLA 0.909091 1
51 BMA GAL 0.909091 1
52 B2G 0.909091 1
53 N9S 0.909091 1
54 BGC GLC 0.909091 1
55 CBK 0.909091 1
56 GLA GAL 0.909091 1
57 BMA BMA 0.909091 1
58 GLC GAL 0.909091 1
59 CBI 0.909091 1
60 GAL BGC 0.909091 1
61 MAL MAL 0.909091 0.970588
62 MAL 0.909091 1
63 BGC BGC BGC BGC 0.830189 1
64 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
65 LAT GLA 0.765957 1
66 BMA BMA GLA BMA BMA 0.758621 1
67 GLA GAL GAL 0.754717 1
68 GLA GAL BGC 0.754717 1
69 GLC GLC GLC BGC 0.741379 1
70 BGC BGC GLC 0.735849 1
71 GLC GLC GLC GLC GLC GLC 0.677966 1
72 DR5 0.653846 0.942857
73 MMA MAN 0.653846 0.942857
74 NGA GAL BGC 0.650794 0.733333
75 GLA EGA 0.648148 0.942857
76 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
77 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
78 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
79 ABD 0.637681 0.75
80 GAL NGA GLA BGC GAL 0.628571 0.733333
81 GLC GLC XYP 0.622951 1
82 GLA GAL BGC 5VQ 0.62069 0.891892
83 GLC GLC BGC XYS BGC XYS 0.617647 0.942857
84 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
85 BGC BGC XYS BGC 0.61194 0.942857
86 MAL EDO 0.607143 0.942857
87 U63 0.6 0.891892
88 BGC BGC BGC XYS GAL 0.6 0.942857
89 NGA GLA GAL BGC 0.591549 0.733333
90 GLA GAL GLC NBU 0.590164 0.846154
91 M3M 0.584906 1
92 MAN GLC 0.584906 1
93 LB2 0.584906 1
94 GLC GAL NAG GAL 0.577465 0.733333
95 BGC GLA GAL FUC 0.573529 0.970588
96 OXZ BGC BGC 0.571429 0.6875
97 GAL FUC 0.571429 0.941176
98 GAL NAG GAL BGC 0.571429 0.733333
99 G2I 0.571429 0.767442
100 BGC GAL FUC 0.571429 0.970588
101 BMA BMA MAN 0.571429 0.970588
102 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.785714
103 GLC GAL FUC 0.571429 0.970588
104 G3I 0.571429 0.767442
105 FUC LAT 0.571429 0.970588
106 BGC GAL NAG GAL 0.571429 0.733333
107 LAT FUC 0.571429 0.970588
108 FUC GAL GLC 0.571429 0.970588
109 LAT NAG GAL 0.571429 0.733333
110 2M4 0.566038 1
111 MAN MAN 0.566038 1
112 BGC BGC 0.566038 1
113 SGA BGC 0.559322 0.702128
114 GLC GLC XYS 0.553846 0.970588
115 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
116 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
117 SOR GLC GLC GLC 0.545455 0.970588
118 LAG 0.545455 0.6
119 ACR GLC GLC GLC 0.54321 0.733333
120 ARE 0.54321 0.733333
121 GLC GLC DAF BGC 0.54321 0.733333
122 GLC GLC ACI G6D GLC GLC 0.54321 0.733333
123 GLC GLC AGL HMC GLC 0.54321 0.733333
124 AAO 0.54321 0.733333
125 BGC BGC G2F SHG 0.542857 0.846154
126 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
127 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
128 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
129 NLC 0.540984 0.733333
130 5GO 0.540984 0.66
131 GAL NDG 0.540984 0.733333
132 NDG GAL 0.540984 0.733333
133 GLC GLC GLC G6D ADH GLC 0.536585 0.6875
134 GLC GLC FRU 0.536232 0.868421
135 GAL BGC BGC XYS 0.536232 0.942857
136 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
137 GLC BGC BGC BGC 0.534483 1
138 DEL 0.534483 0.970588
139 BGC BGC BGC 0.534483 1
140 BGC BGC BGC BGC BGC 0.534483 1
141 BGC BGC BGC GLC BGC BGC 0.534483 1
142 BGC BGC BGC ASO BGC BGC ASO 0.534483 1
143 MVP 0.533333 0.733333
144 TRE 0.531915 1
145 GLC BGC BGC BGC XYS BGC XYS XYS 0.526316 0.916667
146 BMA MAN 0.526316 0.914286
147 BMA MAN MAN 0.52459 1
148 DMU 0.523077 0.785714
149 LMT 0.523077 0.785714
150 LMU 0.523077 0.785714
151 UMQ 0.523077 0.785714
152 NAG GAL BGC 0.521127 0.733333
153 GLC ACI GLD GLC 0.519481 0.785714
154 GLC G6D ACI GLC 0.519481 0.785714
155 GLC G6D ADH GLC 0.519481 0.785714
156 GLC ACI G6D BGC 0.519481 0.785714
157 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
158 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
159 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
160 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
161 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
162 FUC BGC GAL 0.515625 0.970588
163 SOR GLC GLC 0.515152 0.970588
164 RCB 0.514286 0.622642
165 GAL BGC NAG GAL 0.513889 0.733333
166 GAL GAL GLC EMB MEC 0.512195 0.622642
167 GLA MBG 0.509091 0.942857
168 6UZ 0.5 0.846154
169 GAC 0.5 0.767442
170 ACI GLD GLC GAL 0.5 0.785714
171 GLC AGL GLC HMC 0.5 0.717391
172 GAL GAL SO4 0.5 0.702128
173 GLO GLC GLC GLC 0.5 0.942857
174 DAF GLC GLC 0.5 0.785714
175 TXT 0.5 0.767442
176 MAN MAN BMA 0.5 1
177 DAF BGC GLC 0.5 0.785714
178 GLC GLC GLC PO4 SGC GLC 0.5 0.673469
179 GLC ACI GLD GAL 0.493827 0.733333
180 QV4 0.493827 0.733333
181 GLC ACI G6D GLC 0.493827 0.733333
182 NPJ 0.485714 0.622642
183 ACR 0.481013 0.733333
184 QPS 0.481013 0.733333
185 4MU BGC BGC BGC BGC 0.480519 0.767442
186 GAL NAG MAN 0.478873 0.733333
187 MAN NAG GAL 0.478873 0.733333
188 DOM 0.474576 0.942857
189 GLO GLC GLC 0.472222 0.942857
190 MAN BMA NAG 0.471429 0.733333
191 10M 0.471429 0.733333
192 GLA GAL NAG 0.471429 0.733333
193 NAG GAL GAL 0.471429 0.733333
194 8VZ 0.46875 0.673469
195 ACR GLC 0.468354 0.733333
196 ACR GLC GLC GLC GLC 0.468354 0.733333
197 FMO 0.467742 0.868421
198 4MU BGC BGC 0.467532 0.767442
199 MGL SGC GLC GLC 0.465753 0.868421
200 CM5 0.465753 0.891892
201 BGC BGC SGC MGL 0.465753 0.868421
202 NAG GAL GAL NAG GAL 0.460526 0.6875
203 CGC 0.460317 0.941176
204 MA4 0.459459 0.891892
205 5QP 0.459016 0.885714
206 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.75
207 ACI G6D GLC ACI G6D BGC 0.457831 0.75
208 ACI GLD GLC ACI G6D BGC 0.457831 0.75
209 AC1 GLC AC1 BGC 0.457831 0.75
210 DAF GLC DAF GLC GLC 0.457831 0.75
211 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.75
212 GAL MBG 0.457627 0.942857
213 RZM 0.457627 0.688889
214 M13 0.457627 0.942857
215 MDM 0.457627 0.942857
216 LSE 0.457143 0.6875
217 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
218 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.680851
219 MAN MNM 0.451613 0.75
220 GTM BGC BGC 0.450704 0.868421
221 MAN MAN MAN MAN 0.449275 1
222 MAN MAN BMA MAN 0.449275 1
223 ACG 0.448276 0.695652
224 GLC GLC GLC GLC 0.447761 1
225 NAG BMA 0.447761 0.653061
226 FUC GAL NAG GAL BGC 0.447059 0.717391
227 GAL A2G 0.446154 0.733333
228 GAL NGA 0.446154 0.733333
229 A2G GAL 0.446154 0.733333
230 NOJ GLC 0.444444 0.727273
231 MAN BMA MAN MAN MAN 0.442857 1
232 M5S 0.442857 1
233 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
234 NAG GAL GAL NAG 0.441558 0.6875
235 MAN MAN MAN GLC 0.441176 1
236 GLA GLC 0.440678 1
237 LAK 0.440678 1
238 MLB 0.440678 1
239 BMA GLA 0.440678 1
240 GLA BMA 0.440678 1
241 BGC GLA 0.440678 1
242 MAN BMA 0.440678 1
243 GLA BGC 0.440678 1
244 GAL GAL 0.440678 1
245 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
246 TM6 0.438356 0.916667
247 ABL 0.4375 0.702128
248 BMA FRU 0.435484 0.842105
249 FRU GAL 0.435484 0.842105
250 NOY BGC 0.435484 0.75
251 DAF GLC 0.434211 0.785714
252 DAF BGC 0.434211 0.785714
253 FUC GAL GLA 0.432836 0.970588
254 FUC GLA GLA 0.432836 0.970588
255 GAL GAL FUC 0.432836 0.970588
256 GLA GLA FUC 0.432836 0.970588
257 GLA GAL FUC 0.432836 0.970588
258 A2G GAL BGC FUC 0.428571 0.717391
259 BGC OXZ 0.428571 0.666667
260 ISX 0.428571 0.761905
261 BMA IFM 0.428571 0.744186
262 IFM BGC 0.428571 0.744186
263 VAM 0.428571 0.868421
264 9MR 0.428571 0.744186
265 IFM BMA 0.428571 0.744186
266 GLF B8D 0.428571 0.775
267 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
268 7SA 0.426966 0.702128
269 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
270 MAN MAN MAN BMA MAN 0.426667 1
271 GLC GLC GLC 0.42623 1
272 GLC GLC GLC GLC BGC 0.42623 1
273 GLC GLC GLC GLC GLC BGC 0.42623 1
274 MAN MAN MAN 0.42623 1
275 GLC GLC XYS XYS 0.422535 0.914286
276 GLC DMJ 0.421875 0.727273
277 BMA BMA BMA BMA GLA BMA GLA 0.420455 0.846154
278 GCS GCS 0.419355 0.804878
279 PA1 GCS 0.419355 0.804878
280 3SA 0.417722 0.733333
281 HMC AGL GLC 0.417722 0.717391
282 BGC 0.416667 0.848485
283 GLC 0.416667 0.848485
284 GLA 0.416667 0.848485
285 XZZ BGC BGC 0.416667 0.702128
286 6SA 0.416667 0.733333
287 GIV 0.416667 0.848485
288 GXL 0.416667 0.848485
289 BMA 0.416667 0.848485
290 ALL 0.416667 0.848485
291 WOO 0.416667 0.848485
292 MAN 0.416667 0.848485
293 GAL 0.416667 0.848485
294 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.702128
295 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.702128
296 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.702128
297 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.702128
298 GAL NAG GAL 0.415584 0.702128
299 GCS GCS GCS GCS GCS GCS 0.415385 0.804878
300 GCS GCS GCS 0.415385 0.804878
301 GCS GCS GCS GCS GCS 0.415385 0.804878
302 P3M 0.414286 0.767442
303 MAN DGO 0.412698 0.914286
304 NAG NDG BMA 0.410256 0.634615
305 NAG NAG BMA 0.410256 0.634615
306 T6P 0.409836 0.767442
307 NAG MAN GAL MAN MAN NAG GAL 0.409091 0.6875
308 FUC BGC GAL NAG GAL 0.409091 0.717391
309 AMG 0.403846 0.857143
310 MBG 0.403846 0.857143
311 GYP 0.403846 0.857143
312 MMA 0.403846 0.857143
313 MAN 7D1 0.403226 0.888889
314 GAL MGC 0.402985 0.702128
315 GAL NGA A2G 0.402778 0.673469
316 MGL SGC BGC BGC 0.402299 0.622642
317 AGL GLC HMC AGL GLC BGC 0.402174 0.680851
318 FUC NDG GAL 0.4 0.717391
319 BGC BGC XYS BGC XYS GAL 0.4 0.916667
320 A2G GAL NAG FUC GAL GLC 0.4 0.673469
321 MBG A2G 0.4 0.702128
322 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.4 0.916667
323 GLC GAL NAG GAL FUC A2G 0.4 0.673469
324 AHR 0.4 0.742857
325 FUB 0.4 0.742857
326 A2G MBG 0.4 0.702128
327 RIB 0.4 0.742857
328 GAL NAG FUC 0.4 0.717391
329 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.4 0.916667
330 GAL NDG FUC 0.4 0.717391
331 32O 0.4 0.742857
332 FUC NAG GAL 0.4 0.717391
333 Z6J 0.4 0.742857
Ligand no: 3; Ligand: GLC GLC GLC BGC; Similar ligands found: 245
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC BGC 1 1
2 BMA BMA GLA BMA BMA 0.825397 1
3 GLC GLC GLC GLC GLC GLC 0.777778 1
4 MAN BMA BMA 0.741379 1
5 MT7 0.741379 1
6 GLC BGC GLC 0.741379 1
7 GLA GAL GLC 0.741379 1
8 CT3 0.741379 1
9 GLC GLC BGC GLC GLC GLC GLC 0.741379 1
10 BMA MAN BMA 0.741379 1
11 CE6 0.741379 1
12 BGC GLC GLC GLC GLC GLC GLC 0.741379 1
13 GLC GLC GLC GLC GLC 0.741379 1
14 CE5 0.741379 1
15 MTT 0.741379 1
16 BGC BGC BGC GLC 0.741379 1
17 CTR 0.741379 1
18 GLC BGC BGC BGC BGC 0.741379 1
19 BGC GLC GLC GLC 0.741379 1
20 CTT 0.741379 1
21 DXI 0.741379 1
22 BMA BMA BMA 0.741379 1
23 GLC BGC BGC BGC BGC BGC 0.741379 1
24 MLR 0.741379 1
25 BMA BMA BMA BMA BMA BMA 0.741379 1
26 GLC GLC GLC GLC GLC GLC GLC GLC 0.741379 1
27 MAN MAN BMA BMA BMA BMA 0.741379 1
28 CEY 0.741379 1
29 BGC GLC GLC GLC GLC 0.741379 1
30 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.741379 1
31 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.741379 1
32 BMA BMA BMA BMA BMA 0.741379 1
33 CEX 0.741379 1
34 CE8 0.741379 1
35 GAL GAL GAL 0.741379 1
36 BGC BGC BGC BGC BGC BGC 0.741379 1
37 GLC GAL GAL 0.741379 1
38 BGC GLC GLC 0.741379 1
39 MAN BMA BMA BMA BMA 0.741379 1
40 GLC GLC GLC GLC GLC GLC GLC 0.741379 1
41 B4G 0.741379 1
42 GLC BGC BGC 0.741379 1
43 GLC GLC BGC 0.741379 1
44 MAN BMA BMA BMA BMA BMA 0.721311 0.970588
45 BMA BMA BMA BMA BMA BMA MAN 0.721311 0.970588
46 BGC BGC XYS BGC 0.704225 0.942857
47 MAB 0.672414 1
48 CBI 0.672414 1
49 BGC BMA 0.672414 1
50 GLA GLA 0.672414 1
51 MAL 0.672414 1
52 CBK 0.672414 1
53 BGC GAL 0.672414 1
54 GAL GLC 0.672414 1
55 BMA BMA 0.672414 1
56 LBT 0.672414 1
57 LAT 0.672414 1
58 MAL MAL 0.672414 0.970588
59 N9S 0.672414 1
60 GLC BGC 0.672414 1
61 BMA GAL 0.672414 1
62 BGC GLC 0.672414 1
63 GAL BGC 0.672414 1
64 GLA GAL 0.672414 1
65 GLC GAL 0.672414 1
66 B2G 0.672414 1
67 GLC GLC GLC GLC 0.666667 1
68 BGC BGC BGC BGC 0.641791 1
69 BGC BGC BGC BGC BGC BGC BGC BGC 0.641791 1
70 MAN MAN MAN 0.639344 1
71 GLC GLC GLC 0.639344 1
72 GLC GLC GLC GLC GLC BGC 0.639344 1
73 GLC GLC GLC GLC BGC 0.639344 1
74 MAN BMA 0.633333 1
75 LAK 0.633333 1
76 GLA BMA 0.633333 1
77 BGC GLA 0.633333 1
78 GLA BGC 0.633333 1
79 MLB 0.633333 1
80 GAL GAL 0.633333 1
81 BMA GLA 0.633333 1
82 GLA GLC 0.633333 1
83 GLC BGC BGC BGC XYS BGC XYS XYS 0.632911 0.916667
84 BGC BGC BGC XYS BGC XYS XYS 0.631579 0.942857
85 BGC BGC XYS BGC XYS BGC XYS 0.631579 0.942857
86 GLC BGC BGC XYS BGC XYS XYS 0.631579 0.942857
87 BGC BGC BGC XYS BGC BGC 0.623377 0.942857
88 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.623377 0.942857
89 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.623377 0.942857
90 GLC GLC BGC XYS BGC XYS 0.597403 0.942857
91 MAN MAN MAN MAN 0.591549 1
92 MAN MAN BMA MAN 0.591549 1
93 GLA GAL GAL 0.58209 1
94 GLA GAL BGC 0.58209 1
95 GAL BGC BGC BGC XYS XYS 0.581395 0.942857
96 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.581395 0.942857
97 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.581395 0.942857
98 GLC BGC BGC XYS BGC XYS XYS GAL 0.581395 0.942857
99 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.581395 0.942857
100 LAT GLA 0.57377 1
101 BGC BGC GLC 0.567164 1
102 BGC BGC BGC XYS GAL 0.5625 0.942857
103 M5S 0.561644 1
104 MAN BMA MAN MAN MAN 0.561644 1
105 AHR AHR AHR 0.548387 0.857143
106 FUB AHR AHR 0.548387 0.857143
107 GLA EGA 0.545455 0.942857
108 GAL BGC NAG GAL 0.544304 0.733333
109 NGA GAL BGC 0.539474 0.733333
110 ABD 0.536585 0.75
111 GAL BGC BGC BGC XYS BGC XYS 0.534884 0.942857
112 BGC BGC BGC XYS BGC XYS GAL 0.534884 0.942857
113 GLA GAL BGC 5VQ 0.528571 0.891892
114 GLC GLC FRU 0.525641 0.868421
115 AHR AHR 0.52459 0.857143
116 FUB AHR 0.52459 0.857143
117 MAN MMA 0.523077 0.942857
118 GLC GLC XYS XYS 0.52 0.914286
119 MAL EDO 0.514706 0.942857
120 GAL NGA GLA BGC GAL 0.511905 0.733333
121 MAN MMA MAN 0.506849 0.942857
122 GLA GAL GLC NBU 0.506849 0.846154
123 GAL BGC BGC XYS 0.506329 0.942857
124 NAG BMA MAN MAN MAN MAN 0.505747 0.733333
125 MMA MAN 0.5 0.942857
126 MAN MAN MAN BMA MAN 0.5 1
127 DR5 0.5 0.942857
128 GLC GLC XYP 0.493333 1
129 6SA 0.49 0.733333
130 NAG NAG BMA MAN MAN 0.48913 0.6875
131 MAN MAN NAG MAN NAG 0.48913 0.6875
132 G2F BGC BGC BGC BGC BGC 0.486486 0.868421
133 BMA BMA BMA BMA GLA BMA GLA 0.483871 0.846154
134 NGA GLA GAL BGC 0.482353 0.733333
135 FUC LAT 0.473684 0.970588
136 BGC GAL FUC 0.473684 0.970588
137 GLC GAL FUC 0.473684 0.970588
138 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.473684 0.733333
139 FUC GAL GLC 0.473684 0.970588
140 LAT FUC 0.473684 0.970588
141 GLC GLC G6D ACI GLC GLC GLC 0.472527 0.785714
142 GLC GAL NAG GAL 0.470588 0.733333
143 MAN H1M MAN 0.468354 0.868421
144 GLC GLC DAF BGC 0.468085 0.733333
145 ACR GLC GLC GLC 0.468085 0.733333
146 GLC GLC ACI G6D GLC GLC 0.468085 0.733333
147 GLC GLC AGL HMC GLC 0.468085 0.733333
148 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.466667 0.916667
149 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.466667 0.916667
150 BGC BGC XYS BGC XYS GAL 0.466667 0.916667
151 GAL NAG GAL BGC 0.464286 0.733333
152 LAT NAG GAL 0.464286 0.733333
153 BGC GAL NAG GAL 0.464286 0.733333
154 BMA BMA MAN 0.463768 0.970588
155 U63 0.463768 0.891892
156 BGC GLA GAL FUC 0.463415 0.970588
157 DEL 0.457143 0.970588
158 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.456522 0.6875
159 1GN ACY GAL ACY 1GN BGC GAL BGC 0.456522 0.6875
160 DMU 0.454545 0.785714
161 G3I 0.454545 0.767442
162 LMU 0.454545 0.785714
163 UMQ 0.454545 0.785714
164 LMT 0.454545 0.785714
165 G2I 0.454545 0.767442
166 OXZ BGC BGC 0.454545 0.6875
167 IAB 0.453608 0.733333
168 AAO 0.452632 0.733333
169 ARE 0.452632 0.733333
170 BMA NGT MAN MAN 0.450549 0.66
171 FRU GLC GLA 0.448718 0.891892
172 RAF 0.448718 0.891892
173 GLC GLC GLC G6D ADH GLC 0.447917 0.6875
174 LB2 0.447761 1
175 M3M 0.447761 1
176 MAN GLC 0.447761 1
177 GLC GLC GLC PO4 SGC GLC 0.445652 0.673469
178 WZ3 0.444444 0.916667
179 MAN MAN MAN BMA MAN MAN MAN 0.444444 0.942857
180 GLC GLC XYS 0.443038 0.970588
181 GAL FUC 0.442857 0.941176
182 GAL GAL GLC EMB MEC 0.442105 0.622642
183 BGC BGC G2F SHG 0.440476 0.846154
184 SGA BGC 0.438356 0.702128
185 MVP 0.438356 0.733333
186 6UZ 0.4375 0.846154
187 LAG 0.4375 0.6
188 SOR GLC GLC GLC 0.4375 0.970588
189 NBG BGC BGC XYS BGC XYS XYS 0.434783 0.702128
190 GAL GAL SO4 0.434211 0.702128
191 2M4 0.432836 1
192 BGC BGC 0.432836 1
193 MAN MAN 0.432836 1
194 M5G 0.432692 0.6875
195 GLC AGL GLC HMC 0.431579 0.717391
196 GLC ACI G6D BGC 0.428571 0.785714
197 GLC G6D ADH GLC 0.428571 0.785714
198 GLC ACI GLD GLC 0.428571 0.785714
199 GLC G6D ACI GLC 0.428571 0.785714
200 NAG MAN GAL MAN MAN NAG GAL 0.427083 0.6875
201 ACI GLD GLC GAL 0.426966 0.785714
202 TXT 0.426966 0.767442
203 GAC 0.426966 0.767442
204 DAF BGC GLC 0.426966 0.785714
205 DAF GLC GLC 0.426966 0.785714
206 GAL NDG 0.426667 0.733333
207 5GO 0.426667 0.66
208 NLC 0.426667 0.733333
209 NDG GAL 0.426667 0.733333
210 GLC ACI G6D GLC 0.425532 0.733333
211 QV4 0.425532 0.733333
212 GLC ACI GLD GAL 0.425532 0.733333
213 NAG GAL BGC 0.423529 0.733333
214 LSE 0.419753 0.6875
215 BGC BGC BGC BGC BGC 0.416667 1
216 GLC BGC BGC BGC 0.416667 1
217 SUC GLA 0.416667 0.891892
218 BGC BGC BGC 0.416667 1
219 GLC BGC BGC BGC BGC BGC BGC 0.416667 1
220 RCB 0.416667 0.622642
221 BGC BGC BGC ASO BGC BGC ASO 0.416667 1
222 BGC BGC BGC GLC BGC BGC 0.416667 1
223 BMA MAN MAN 0.413333 1
224 QPS 0.413043 0.733333
225 ACR 0.413043 0.733333
226 SOR GLC GLC 0.4125 0.970588
227 CM5 0.411765 0.891892
228 4MU BGC BGC BGC BGC 0.411111 0.767442
229 FUC BGC GAL 0.410256 0.970588
230 NGB 0.409639 0.622642
231 BMA MAN 0.408451 0.914286
232 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.408163 0.680851
233 MA4 0.406977 0.891892
234 GLO GLC GLC GLC 0.406977 0.942857
235 NAG NAG BMA MAN MAN MAN MAN 0.40367 0.634615
236 NAG MAN MAN 0.402299 0.733333
237 NAG MAN BMA 0.402299 0.733333
238 ACR GLC GLC GLC GLC 0.402174 0.733333
239 ACR GLC 0.402174 0.733333
240 NAG MAN MAN MAN NAG GAL NAG GAL 0.401961 0.673469
241 MAN BMA NAG NAG MAN NAG GAL GAL 0.401961 0.673469
242 NAG MAN GAL BMA NAG MAN NAG GAL 0.401961 0.673469
243 NAG MAN GAL BMA NDG MAN NAG GAL 0.401961 0.673469
244 P3M 0.4 0.767442
245 4MU BGC BGC 0.4 0.767442
Ligand no: 4; Ligand: HSD G6D GLC HSD G6D GLC BGC; 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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