Receptor
PDB id Resolution Class Description Source Keywords
5HCF 2.45 Å NON-ENZYME: OTHER T. CRUZI CALRETICULIN GLOBULAR DOMAIN TRYPANOSOMA CRUZI (STRAIN CL BRENER) CHAPERONE LEGUME LECTIN FOLD CHAGAS DISEASE
Ref.: STRUCTURES OF PARASITE CALRETICULINS PROVIDE INSIGH THEIR FLEXIBILITY AND DUAL CARBOHYDRATE/PEPTIDE-BIN PROPERTIES. IUCRJ V. 3 408 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC F:401;
B:401;
Valid;
Valid;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
CL A:403;
C:402;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
ACY A:401;
E:402;
A:402;
E:401;
C:401;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HCF 2.45 Å NON-ENZYME: OTHER T. CRUZI CALRETICULIN GLOBULAR DOMAIN TRYPANOSOMA CRUZI (STRAIN CL BRENER) CHAPERONE LEGUME LECTIN FOLD CHAGAS DISEASE
Ref.: STRUCTURES OF PARASITE CALRETICULINS PROVIDE INSIGH THEIR FLEXIBILITY AND DUAL CARBOHYDRATE/PEPTIDE-BIN PROPERTIES. IUCRJ V. 3 408 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HCF - BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5HCF - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5HCF - BGC C6 H12 O6 C([C@@H]1[....
2 3O0X Kd = 0.7 uM MAN MAN MAN GLC n/a n/a
3 3O0W Kd = 0.7 uM MAN MAN MAN GLC n/a n/a
4 5HCA - BGC C6 H12 O6 C([C@@H]1[....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HCF; Ligand: BGC; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 5hcf.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DT3 NAG NAG NAG NAG NAG NAG 0.01023 0.44363 1.84502
2 3B9A NAG NAG NAG NAG NAG NAG 0.01542 0.43618 2.21402
3 4RPO T6C 0.02171 0.41592 2.24215
4 5NFB 8VT 0.003881 0.41288 2.27273
5 1OJZ NAD 0.01595 0.40954 2.35849
6 5H9P TD2 0.006926 0.40594 2.53165
7 1TED MYR 0.01514 0.42782 2.58303
8 2Q4H AMP 0.02981 0.42317 2.58303
9 3T7S SAM 0.02663 0.40957 2.61194
10 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.01019 0.41578 2.72374
11 3W9K MYR 0.004238 0.42402 2.8777
12 3C0G 3AM 0.0114 0.41478 2.95203
13 3JQQ A2P 0.01213 0.40319 2.95203
14 4R5E AO3 0.01482 0.42079 3.32103
15 4YZC STU 0.04842 0.40406 3.32103
16 4L9Z COA 0.04741 0.40162 3.32103
17 4L9Z OXL 0.04551 0.40162 3.32103
18 1UA4 GLC 0.005758 0.41727 3.69004
19 1UA4 BGC 0.005758 0.41727 3.69004
20 3B4Y F42 0.02152 0.40539 3.69004
21 4YDU ADP 0.01942 0.40571 3.79747
22 4QRH 0O2 0.01061 0.43542 3.80952
23 2NXE SAM 0.02986 0.40001 3.93701
24 3NV3 GAL NAG MAN 0.003832 0.40231 4.34783
25 4HMT FMN 0.02096 0.41361 4.88889
26 4HMT NNV 0.02062 0.41068 4.88889
27 5CLO NS8 0.01912 0.40603 5.08475
28 4O8A FAD 0.02166 0.43109 5.53506
29 3UDZ ADP 0.02385 0.40562 5.53506
30 3QCQ 3Q0 0.04227 0.41842 5.90406
31 4QVB F42 0.02619 0.40719 6.12245
32 3ZEU ADP 0.01682 0.40105 6.49351
33 3ZEU AGS 0.01918 0.40105 6.49351
34 1FLM FMN 0.01875 0.4012 6.55738
35 5LDQ NAP 0.03426 0.40317 7.34463
36 4F07 FAD 0.03751 0.40266 7.36842
37 3JRS A8S 0.02838 0.40012 7.69231
38 2WK2 SN5 SN5 0.02815 0.43001 8.11808
39 2WK2 SN5 SN5 NGT 0.02815 0.43001 8.11808
40 5BWD FUM 0.01269 0.4044 8.33333
41 4HMX WUB 0.04193 0.40025 8.37209
42 3NRR NAP 0.03564 0.40862 8.85609
43 3NRR D16 0.03953 0.40575 8.85609
44 5E5U 1PS 0.00000004217 0.43272 9.54774
45 4Q5H ANP 0.01751 0.40173 18.4211
Pocket No.: 2; Query (leader) PDB : 5HCF; Ligand: BGC; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 5hcf.bio6) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PQB VGP 0.01066 0.4359 2.58303
2 3PE2 E1B 0.02986 0.41491 2.58303
3 2Z7R STU 0.01848 0.41124 2.58303
4 1NWU NAG NAG NAG NDG 0.02131 0.42079 2.95203
5 5GLT BGC GAL NAG GAL 0.002134 0.4054 3.32103
6 3WV6 GAL BGC 0.0009688 0.42483 3.69004
7 4U44 3D9 0.01733 0.41536 4.05904
8 1OS1 PYR 0.008896 0.45285 4.42804
9 1Q8Y ADE 0.01145 0.41152 4.42804
10 2BKK ADP 0.01393 0.40401 4.73373
11 4NE2 ADP 0.03882 0.40204 4.79705
12 4NE2 SH2 0.04013 0.40204 4.79705
13 3ZXE PGZ 0.001802 0.42998 5.26316
14 3SRV S19 0.01525 0.40698 5.90406
15 2D6M LBT 0.001527 0.40952 6.28931
16 3FW9 SLX 0.008327 0.42288 7.74908
17 5BVE 4VG 0.01189 0.42953 9.22509
18 4F9C 0SX 0.007819 0.40501 10.3321
19 4B0T ADP 0.0476 0.40324 11.0701
20 2DW7 SRT 0.01669 0.40794 14.3911
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