Receptor
PDB id Resolution Class Description Source Keywords
4COV 1.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF EPITHELIAL ADHESIN 6 A DOMAIN (EPA6A) F CANDIDA GLABRATA IN COMPLEX WITH GALA1-3GAL CANDIDA GLABRATA CELL ADHESION LECTIN TISSUE INVASION PATHOGENICITY
Ref.: STRUCTURAL HOTSPOTS DETERMINE FUNCTIONAL DIVERSITY CANDIDA GLABRATA EPITHELIAL ADHESIN FAMILY J.BIOL.CHEM. V. 290 19597 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1272;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
CA A:1269;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
GAL GLA B:1;
 Valid;
 none;
 Kd = 4.4 uM
342.297 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4COV 1.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF EPITHELIAL ADHESIN 6 A DOMAIN (EPA6A) F CANDIDA GLABRATA IN COMPLEX WITH GALA1-3GAL CANDIDA GLABRATA CELL ADHESION LECTIN TISSUE INVASION PATHOGENICITY
Ref.: STRUCTURAL HOTSPOTS DETERMINE FUNCTIONAL DIVERSITY CANDIDA GLABRATA EPITHELIAL ADHESIN FAMILY J.BIOL.CHEM. V. 290 19597 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4COU - BGC GAL n/a n/a
2 4COV Kd = 4.4 uM GAL GLA n/a n/a
3 4COZ Kd = 14.82 uM NAG GAL n/a n/a
4 4COW Kd = 5.15 uM NGA GAL n/a n/a
5 4COY Kd = 9.42 uM NAG GAL n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6Y9J - BGC GAL n/a n/a
2 4AF9 - GLC GAL n/a n/a
3 4ASL Kd = 2.1 uM NGA GAL n/a n/a
4 4AFA - GLC GAL n/a n/a
5 4D3W Kd = 0.85 uM NGA GAL n/a n/a
6 4AFC - GLC GAL n/a n/a
7 4A3X Kd = 31.9 uM BGC GAL n/a n/a
8 4COU - BGC GAL n/a n/a
9 4COV Kd = 4.4 uM GAL GLA n/a n/a
10 4COZ Kd = 14.82 uM NAG GAL n/a n/a
11 4COW Kd = 5.15 uM NGA GAL n/a n/a
12 4COY Kd = 9.42 uM NAG GAL n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 6Y9J - BGC GAL n/a n/a
2 4AF9 - GLC GAL n/a n/a
3 4ASL Kd = 2.1 uM NGA GAL n/a n/a
4 4AFA - GLC GAL n/a n/a
5 4D3W Kd = 0.85 uM NGA GAL n/a n/a
6 4AFC - GLC GAL n/a n/a
7 4A3X Kd = 31.9 uM BGC GAL n/a n/a
8 4COU - BGC GAL n/a n/a
9 4COV Kd = 4.4 uM GAL GLA n/a n/a
10 4COZ Kd = 14.82 uM NAG GAL n/a n/a
11 4COW Kd = 5.15 uM NGA GAL n/a n/a
12 4COY Kd = 9.42 uM NAG GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL GLA; Similar ligands found: 168
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL GLA 1 1
2 BGC BGC BGC BGC BGC BGC BGC 0.888889 1
3 GLC BGC BGC BGC 0.888889 1
4 BGC BGC BGC BGC BGC 0.888889 1
5 BGC BGC BGC BGC BGC BGC 0.888889 1
6 BGC BGC BGC 0.888889 1
7 BMA MAN MAN 0.685185 1
8 BGC BGC BGC BGC 0.677966 1
9 GAL SO4 GAL 0.660714 0.66
10 BQZ 0.644444 0.909091
11 MAN MAN M6P 0.633333 0.785714
12 GAL NAG GAL 0.619048 0.733333
13 BGC GAL GLA 0.618182 1
14 MBG GAL 0.607843 0.942857
15 BGC BGC BGC BGC BGC BGC BGC BGC 0.603448 1
16 GCU BGC 0.6 0.914286
17 AHR FUB 0.586957 0.857143
18 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.584906 1
19 MAN BMA BMA BMA BMA BMA BMA 0.584906 1
20 GLC GLC GLC GLC BGC GLC GLC 0.584906 1
21 MAN MAN MAN 0.578125 0.970588
22 GAL NAG GAL NAG GAL 0.573529 0.6875
23 BMA MAN NAG 0.560606 0.733333
24 FUC GAL 0.555556 0.941176
25 GAL NAG FUC GAL 0.549296 0.717391
26 BGC GLA GAL 0.54902 1
27 MAN MAN MAN GLC 0.540984 1
28 A2G GAL 0.525424 0.733333
29 BGC FUC GAL 0.52459 0.970588
30 GLC BGC FUC GAL 0.52459 0.970588
31 MBG GLA 0.519231 0.942857
32 MGL GAL 0.518519 0.942857
33 RR7 GLC 0.509091 0.942857
34 GAL AAL 0.508475 0.891892
35 47N 0.508475 0.891892
36 GAL FUC GAL 0.508197 0.970588
37 G2F SHG BGC BGC 0.5 0.891892
38 MAN MAN 0.5 0.941176
39 MAN BMA BMA 0.5 0.942857
40 NAG GAL GAL 0.5 0.733333
41 GAL NGA A2G 0.5 0.6875
42 NOY BGC 0.5 0.702128
43 MAN MAN MAN MAN MAN MAN MAN 0.5 1
44 5QP 0.491228 0.885714
45 RZM 0.490909 0.688889
46 IFM BGC 0.482759 0.711111
47 BGC OXZ 0.482759 0.666667
48 GLC EDO GLC 0.482759 0.942857
49 9MR 0.482759 0.744186
50 MAN GLA ABE 0.477612 0.916667
51 MMA MAN MAN 0.47619 0.942857
52 G2F BGC BGC BGC BGC BGC 0.47619 0.868421
53 MAN MAN BMA 0.47619 0.942857
54 NAG GAL 0.47541 0.733333
55 NOJ GLC 0.474576 0.695652
56 MAN MNM 0.474576 0.702128
57 GLC DMJ 0.474576 0.695652
58 CJX 0.466667 0.717391
59 BGC XGP 0.466667 0.785714
60 GLA NAG GAL FUC 0.466667 0.717391
61 FRU BMA 0.465517 0.842105
62 MAN IPD MAN 0.465517 0.785714
63 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.462687 1
64 BMA BMA BMA BMA GLA 0.462687 1
65 MAN MAN MAN MAN MAN MAN MAN MAN 0.4625 0.846154
66 MAN G63 0.459016 0.653061
67 GDQ GLC 0.459016 0.666667
68 IPD MAN 0.457627 0.738095
69 7D1 MAN 0.45614 0.888889
70 BGC 0.454545 0.848485
71 WOO 0.454545 0.848485
72 BGC GAL 0.454545 0.848485
73 MAN 0.454545 0.848485
74 GAL GAL 0.454545 0.848485
75 GLC GLC 0.454545 0.848485
76 GXL 0.454545 0.848485
77 GIV 0.454545 0.848485
78 GLA 0.454545 0.848485
79 GLC 0.454545 0.848485
80 BMA 0.454545 0.848485
81 GAL 0.454545 0.848485
82 ALL 0.454545 0.848485
83 BGC GLC GLC 0.453125 1
84 NAG BMA 0.453125 0.653061
85 BGC GAL NAG GAL 0.452055 0.733333
86 BGC 5VQ GAL GLA 0.451613 0.891892
87 MGC GAL 0.451613 0.702128
88 BGC GLC GLC GLC 0.447761 1
89 GLC GLC GLC GLC GLC 0.447761 1
90 BGC GAL GLA NGA GAL 0.447368 0.733333
91 ZB1 0.446809 0.857143
92 3MG 0.446809 0.857143
93 BGC GAL NGA GAL 0.444444 0.733333
94 GAL NAG GAL FUC FUC 0.443038 0.702128
95 ABL 0.442623 0.702128
96 GLC BGC BGC 0.441176 0.942857
97 DGO MAN 0.440678 0.914286
98 G2I 0.439394 0.767442
99 BGC OXZ BGC 0.439394 0.6875
100 G3I 0.439394 0.767442
101 MBG 0.4375 0.857143
102 AMG 0.4375 0.857143
103 GYP 0.4375 0.857143
104 MMA 0.4375 0.857143
105 BGC BGC XYS GAL 0.43662 0.942857
106 GPM GLC 0.435484 0.767442
107 ISX 0.433333 0.761905
108 SOR GLC GLC 0.432836 0.970588
109 BGC BGC BGC XYS BGC XYS 0.432432 0.942857
110 BGC GLC GLC GLC GLC 0.431034 1
111 GLC G6P 0.431034 0.785714
112 BGC GLC GLC GLC GLC GLC 0.431034 1
113 GLC NBU GAL GLA 0.430769 0.846154
114 BGC GAL FUC GLA 0.430556 0.970588
115 TVD GAL 0.428571 0.673469
116 GAL AAL GAL AAL GAL AAL 0.426667 0.891892
117 NAG GAL NAG GAL NAG GAL 0.426667 0.673469
118 NAG GAL NAG GAL 0.426667 0.6875
119 GAL AAL GAL AAL 0.426667 0.891892
120 XYS GLC GLC 0.426471 0.970588
121 GLC IFM 0.42623 0.727273
122 FRU BGC BGC BGC 0.424242 0.868421
123 OPM MAN MAN 0.422535 0.804878
124 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.421053 0.942857
125 BGC BGC BGC BGC BGC XYS 0.421053 0.942857
126 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.421053 0.942857
127 LSE 0.42029 0.6875
128 GLC 7LQ 0.419355 0.885714
129 NGT GAL 0.41791 0.66
130 LMT 0.41791 0.785714
131 LMU 0.41791 0.785714
132 DMU 0.41791 0.785714
133 UMQ 0.41791 0.785714
134 GLO GLC GLC 0.416667 0.942857
135 GLC U8V 0.416667 0.916667
136 FRU GLC 0.416667 0.842105
137 BGC GAL GLA NGA 0.415584 0.733333
138 MMA GLA ABE 0.414286 0.868421
139 CK0 0.411765 0.717391
140 BGC FUC GAL NAG GAL 0.411765 0.717391
141 GLC GLC GLC 0.411765 0.942857
142 2M8 0.410714 0.911765
143 BGC RAM BGC GAD 0.409639 0.846154
144 BDF GLC 0.40625 0.916667
145 GAL NAG GAL SIA 0.40625 0.622642
146 BGC GAL NAG 0.405405 0.733333
147 GLO GLC GLC GLC 0.405405 0.942857
148 RAM MAN GLA ABE 0.405063 0.891892
149 RIB 0.404762 0.742857
150 32O 0.404762 0.742857
151 FUB 0.404762 0.742857
152 Z6J 0.404762 0.742857
153 AHR 0.404762 0.742857
154 BDR 0.404762 0.742857
155 BMA MAN MAN NAG GAL NAG 0.404494 0.6875
156 GL1 0.403846 0.697674
157 XGP 0.403846 0.697674
158 M1P 0.403846 0.697674
159 G1P 0.403846 0.697674
160 NAG FUC GAL 0.402778 0.717391
161 MAN NAG GAL 0.402778 0.733333
162 NAG BMA MAN MAN MAN MAN MAN 0.402597 0.868421
163 NAG NAG BMA MAN 0.402439 0.634615
164 RGG 0.4 0.882353
165 BMA MAN MAN MAN MAN 0.4 0.942857
166 LAG 0.4 0.6
167 6UZ 0.4 0.846154
168 NAG GAL BGC GAL 0.4 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL GLA; Similar ligands found: 38
No: Ligand Similarity coefficient
1 GLA GLA 0.9528
2 GTR ADA 0.9514
3 ADA ADA 0.9506
4 EGA GLA 0.9413
5 ADA AQA 0.9233
6 GTR AQA 0.9158
7 MHD GAL 0.9082
8 FRU GAL 0.9079
9 GLC GAL 0.9062
10 FEQ 0.9051
11 MAN GLC 0.8996
12 F9W 0.8991
13 DGO Z61 0.8989
14 RAM GAD 0.8949
15 GAA 0.8942
16 MBG A2G 0.8925
17 BGC BGC 0.8911
18 GLA BEZ 0.8907
19 NGA GAL 0.8845
20 GAL NGT 0.8838
21 GLC GLA 0.8824
22 XYP GCU 0.8803
23 BGC GLA 0.8782
24 7D0 0.8765
25 A7M 0.8761
26 GLC FRU 0.8744
27 113 0.8735
28 GAT 0.8664
29 BGC GLC 0.8663
30 6EN 0.8661
31 IMQ 0.8628
32 LOG GAL 0.8612
33 NOK GAL 0.8602
34 BMA BMA 0.8598
35 MGL SGC 0.8590
36 GAL NOK 0.8575
37 GAL NAG 0.8574
38 CQW 0.8547
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4COV; Ligand: GAL GLA; 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: 4cov.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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