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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 1443 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 1205 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 1039 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: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 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 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 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 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR 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 with APoc: 64
This union binding pocket(no: 1) in the query (biounit: 5hcf.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2DT3 NAG NAG NAG NAG NAG NAG 1.84502
2 1HKK NAA NAA AMI 1.84502
3 3B9A NAG NAG NAG NAG NAG NAG 2.21402
4 4RPO T6C 2.24215
5 5NFB 8VT 2.27273
6 1OJZ NAD 2.35849
7 1TED MYR 2.58303
8 2Q4H AMP 2.58303
9 1JS3 PLP 142 2.58303
10 3T7S SAM 2.61194
11 5TH5 MET 2.6616
12 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 2.72374
13 3W9K MYR 2.8777
14 5ODY 9SK 2.89855
15 3C0G 3AM 2.95203
16 3JQQ A2P 2.95203
17 4R5E AO3 3.32103
18 5M77 7K2 7K3 3.32103
19 4YZC STU 3.32103
20 4L9Z OXL 3.32103
21 4L9Z COA 3.32103
22 1UA4 GLC 3.69004
23 1UA4 BGC 3.69004
24 3B4Y F42 3.69004
25 3UBM COA 3.69004
26 4YDU ADP 3.79747
27 4QRH 0O2 3.80952
28 2NXE SAM 3.93701
29 1N2X SAM 4.05904
30 3NV3 GAL NAG MAN 4.34783
31 1USF FMN 4.49438
32 1USF NAP 4.49438
33 3PPM JG1 4.79705
34 5L3R GCP 4.79705
35 5GSN FAD 4.79705
36 4HMT FMN 4.88889
37 4HMT NNV 4.88889
38 5CLO NS8 5.08475
39 1QZZ SAM 5.53506
40 4O8A FAD 5.53506
41 3UDZ ADP 5.53506
42 4QVB F42 6.12245
43 2GC0 PAN 6.38298
44 1FLM FMN 6.55738
45 1BHX ASP PHE GLU GLU ILE 6.66667
46 5LDQ NAP 7.34463
47 4F07 FAD 7.36842
48 3JRS A8S 7.69231
49 2WK2 SN5 SN5 NGT 8.11808
50 2WK2 SN5 SN5 8.11808
51 5BWD FUM 8.33333
52 4HMX WUB 8.37209
53 3NRR NAP 8.85609
54 3NRR D16 8.85609
55 4CS4 AXZ 9.12409
56 4CS4 ANP 9.12409
57 6BU0 IHP 9.16031
58 5E5U 1PS 9.54774
59 4YMH SAH 9.58333
60 5NKN LOC 9.77011
61 5H62 UDP 11.4391
62 4AG8 AXI 12.9151
63 3ZW2 NAG GAL FUC 13.7931
64 4Q5H ANP 18.4211
Pocket No.: 2; Query (leader) PDB : 5HCF; Ligand: BGC; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 5hcf.bio6) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3KV8 FAH 1.43885
2 5H9P TD2 2.53165
3 3PQB VGP 2.58303
4 2Z7R STU 2.58303
5 1NWU NAG NAG NAG NDG 2.95203
6 5GLT BGC GAL NAG GAL 3.32103
7 3WV6 GAL BGC 3.69004
8 3TM0 B31 3.80228
9 3TM0 ANP 3.80228
10 4U44 3D9 4.05904
11 6FOF LAT 4.08163
12 1OS1 PYR 4.42804
13 1Q8Y ADE 4.42804
14 2BKK ADP 4.73373
15 3ZXE PGZ 5.26316
16 3SRV S19 5.90406
17 2D6M LBT 6.28931
18 2JEN GLC GLC BGC XYS BGC XYS 7.27969
19 1J3R 6PG 7.36842
20 1IS3 LAT 7.40741
21 3FW9 SLX 7.74908
22 4F9C 0SX 10.3321
23 5KKA 6V0 10.3321
24 4B0T ADP 11.0701
25 3IGO ANP 11.4391
26 3OJI PYV 12.1693
27 2DW7 SRT 14.3911
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