Receptor
PDB id Resolution Class Description Source Keywords
2VDY 2.3 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE REACTIVE LOOP CLEAVED CORTICOSTEROID BINDING GLOBULIN COMPLEXED WITH CORTISOL HOMO SAPIENS GLYCOPROTEIN LIPID-BINDING STEROID-BINDING DISEASE MUTATICORTICOSTEROID BINDING GLOBULIN TRANSPORT PROTEIN CBG SECLEAVED SECRETED CORTISOL TRANSPORT
Ref.: THE S-TO-R TRANSITION OF CORTICOSTEROID-BINDING GLO AND THE MECHANISM OF HORMONE RELEASE. J.MOL.BIOL. V. 380 244 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HCY A:1384;
B:1384;
Valid;
Valid;
none;
none;
submit data
362.46 C21 H30 O5 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VDY 2.3 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE REACTIVE LOOP CLEAVED CORTICOSTEROID BINDING GLOBULIN COMPLEXED WITH CORTISOL HOMO SAPIENS GLYCOPROTEIN LIPID-BINDING STEROID-BINDING DISEASE MUTATICORTICOSTEROID BINDING GLOBULIN TRANSPORT PROTEIN CBG SECLEAVED SECRETED CORTISOL TRANSPORT
Ref.: THE S-TO-R TRANSITION OF CORTICOSTEROID-BINDING GLO AND THE MECHANISM OF HORMONE RELEASE. J.MOL.BIOL. V. 380 244 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2VDY - HCY C21 H30 O5 C[C@]12CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2VDY - HCY C21 H30 O5 C[C@]12CCC....
2 2V95 - HCY C21 H30 O5 C[C@]12CCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4PYW - ACE THR THR ALA ILE NH2 n/a n/a
2 2VDY - HCY C21 H30 O5 C[C@]12CCC....
3 2V95 - HCY C21 H30 O5 C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HCY 1 1
2 C0R 0.551724 0.933333
3 AS4 0.544444 0.911111
4 ZK5 0.451613 0.918367
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VDY; Ligand: HCY; Similar sites found: 65
This union binding pocket(no: 1) in the query (biounit: 2vdy.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02396 0.40867 None
2 3UST FAD 0.01299 0.41325 1.1236
3 3V1V GST 0.02174 0.40417 1.34048
4 1FCH TYR GLN SER LYS LEU 0.0352 0.40422 1.3587
5 3U5S FAD 0.01262 0.42133 1.5873
6 3ET1 ET1 0.02046 0.40516 1.71821
7 4NES UDP 0.01914 0.40556 1.87668
8 2DTX BMA 0.03109 0.41885 1.89394
9 2Q2Y ADP 0.04157 0.4117 1.90736
10 2Q2Y MKR 0.04004 0.4117 1.90736
11 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.03183 0.40251 1.97368
12 3RDE OYP 0.02088 0.41035 2.14477
13 1V8B NAD 0.04585 0.40653 2.14477
14 5DB3 58Q 0.0316 0.40225 2.14477
15 2GDZ NAD 0.02721 0.41328 2.24719
16 3O55 FAD 0.008789 0.43613 2.4
17 1OQC FAD 0.03051 0.40322 2.4
18 3JRS A8S 0.02313 0.4072 2.40385
19 3HP9 CF1 0.002601 0.41131 2.41287
20 4IS0 1R4 0.007572 0.43566 2.48963
21 1YP0 PEF 0.0164 0.41848 2.51046
22 4N14 WR7 0.001293 0.44592 2.54777
23 2NXW TPP 0.003017 0.46843 2.68097
24 3LSJ COA PLM 0.0377 0.40064 2.72727
25 3AHQ FAD 0.01537 0.418 2.94906
26 3KO0 TFP 0.01406 0.41081 2.9703
27 1XRO LEU 0.03319 0.41487 3.07167
28 2IUW AKG 0.006776 0.41727 3.36134
29 3RV5 DXC 0.004951 0.41053 3.37079
30 2OZ5 7XY 0.02491 0.41091 3.37838
31 3P0K FAD 0.02832 0.40347 3.38346
32 3ZJ0 ACO 0.03427 0.40191 3.39806
33 3ET3 ET1 0.02458 0.40546 3.42466
34 1N20 3AG 0.007297 0.43591 3.48525
35 5X8Q 82R 0.02824 0.40033 3.48837
36 3FRQ ERY 0.02426 0.40556 3.58974
37 5N7O 69Y 0.02491 0.40072 3.61991
38 1T26 NAI 0.02972 0.4236 3.72671
39 2QJY SMA 0.001392 0.47939 3.74332
40 5B4B LP5 0.02084 0.41929 3.75335
41 3WCA FPS 0.04006 0.40193 3.83562
42 2CHG ANP 0.02672 0.40105 3.9823
43 4ZOM 4Q3 0.04738 0.42974 4
44 3CEV ARG 0.01011 0.41092 4.01338
45 5XDT ZI7 0.03194 0.40537 4.54545
46 3MBG FAD 0.01131 0.43011 5.03597
47 3GWT 066 0.02668 0.41648 5.09915
48 5JO1 6LM 0.02772 0.40119 5.97015
49 5G3N X28 0.007972 0.43328 6.29921
50 3KDJ A8S 0.02 0.407 6.32911
51 1FIQ MTE 0.04582 0.40317 6.39269
52 1Y9Q MED 0.009399 0.40588 7.29167
53 1ZDU P3A 0.0394 0.40212 7.7551
54 1NY5 ADP 0.02087 0.40403 8.0429
55 3MGB PAP 0.009085 0.42767 8.15047
56 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01223 0.41949 8.84354
57 2ZCQ B65 0.02 0.43517 9.21502
58 2Q8H TF4 0.01897 0.40473 9.65147
59 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.0115 0.44767 10
60 5JSP DQY 0.01282 0.40248 12.4378
61 2BCG GER 0.003918 0.40774 12.6214
62 5X80 SAL 0.02495 0.40239 15.625
63 2IBZ SMA 0.0009014 0.48599 28.3465
64 2A06 SMA 0.002406 0.47782 30.8642
65 3BEJ MUF 0.02431 0.40849 36
Pocket No.: 2; Query (leader) PDB : 2VDY; Ligand: HCY; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 2vdy.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z5F A3P 0.01554 0.41528 1.67785
2 3GYT DL4 0.02025 0.41221 2.04918
3 3QCP FAD 0.02911 0.40808 2.41287
4 1YMT DR9 0.02233 0.41806 2.43902
5 4P25 FUC GAL NAG FUC 0.02267 0.40231 2.64901
6 2I74 MAN MAN MAN MAN 0.01212 0.40079 3.7037
7 4ANW O92 0.04934 0.40257 5.09383
8 2PK3 A2R 0.01226 0.42154 5.36193
9 4CMF PXG 0.02833 0.406 6.8323
10 4QEK GLC 0.02503 0.40326 7.30897
11 1I36 NAP 0.03078 0.40402 8.71212
12 1LRI CLR 0.03579 0.40053 10.2041
13 3FAL REA 0.01 0.41279 14.4628
14 4POJ 2VP 0.02153 0.41201 15.1515
15 1JR8 FAD 0.01867 0.41507 15.3846
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