Receptor
PDB id Resolution Class Description Source Keywords
2QZX 2.5 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEINASE (SAP) 5 FROM CANDIDA ALBICANS CANDIDA ALBICANS ASPARTIC PROTEINASE CANDIDA ALBICANS ASPARTYL PROTEASE CLPAIR OF BASIC RESIDUES GLYCOPROTEIN PROTEASE SECRETED ZHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: X-RAY STRUCTURES OF SAP1 AND SAP5: STRUCTURAL COMPA THE SECRETED ASPARTIC PROTEINASES FROM CANDIDA ALBI PROTEINS V. 72 1308 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IVA VAL VAL STA ALA STA C:2001;
D:2001;
Valid;
Valid;
none;
none;
ic50 = 6 nM
684.896 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QZX 2.5 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEINASE (SAP) 5 FROM CANDIDA ALBICANS CANDIDA ALBICANS ASPARTIC PROTEINASE CANDIDA ALBICANS ASPARTYL PROTEASE CLPAIR OF BASIC RESIDUES GLYCOPROTEIN PROTEASE SECRETED ZHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: X-RAY STRUCTURES OF SAP1 AND SAP5: STRUCTURAL COMPA THE SECRETED ASPARTIC PROTEINASES FROM CANDIDA ALBI PROTEINS V. 72 1308 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
2 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
3 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
4 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
5 1J71 - THR ILE THR SER n/a n/a
6 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
2 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
3 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
4 1J71 - THR ILE THR SER n/a n/a
5 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
6 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
7 3FV3 Kd = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IVA VAL VAL STA ALA STA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 IVA VAL VAL STA ALA STA 1 1
2 IVA VAL VAL DFI NME 0.481013 0.8
3 5FE 0.476744 0.791667
4 IVA VAL VAL LTA 0.428571 0.755102
5 IVA VAL VAL DFO NME 0.409639 0.787234
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QZX; Ligand: IVA VAL VAL STA ALA STA; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 2qzx.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4URN NOV 0.008762 0.43139 2.33918
2 3WSJ MK1 0.000017 0.45045 5.17241
3 4ZL4 4PK 0.0000000006654 0.69422 6.43275
4 1IDA 0PO 0.00003745 0.51106 8.08081
5 3SM2 478 0.00003494 0.51526 8.33333
6 3MWS 017 0.00003435 0.5064 9.09091
7 4NJS G08 0.00005897 0.49637 9.09091
8 2P3B 3TL 0.00006923 0.40402 9.09091
9 3S43 478 0.00001695 0.51596 10.101
10 4YHQ G10 0.00003985 0.43024 10.101
11 2XG5 EC2 0.03254 0.40188 10.9827
12 2XG5 EC5 0.03254 0.40188 10.9827
13 2O4N TPV 0.00005751 0.48798 11.1111
14 3GGU 017 0.0001072 0.48029 12.1212
15 3KA2 2NC 0.0001085 0.50657 14.2857
16 3FSM 2NC 0.00004536 0.50596 14.2857
17 4Q5M ROC 0.0001001 0.42625 15.2709
18 5T2Z 017 0.000128 0.47874 16.1616
19 3U7S 017 0.0001413 0.46979 19.1919
20 1SIV PSI 0.00003565 0.50735 20.202
21 3T3C 017 0.00002806 0.50485 21.2121
22 3NWQ 2NC 0.00003689 0.50164 21.2121
23 4L1A AB1 0.0003504 0.46238 21.2121
24 1BAI 0Q4 0.00008441 0.48467 22.5806
25 2FXD DR7 0.00004641 0.49742 23.2323
26 3ZKN WZV 0.000006925 0.58905 30.117
27 3ZKI WZV 0.00002762 0.5163 30.117
28 3ZLQ 6T9 0.00008752 0.46202 30.117
29 4GID 0GH 0.0000003589 0.65591 34.7953
30 5HCT 61P 0.00000008309 0.5362 40.0585
31 4ER2 IVA VAL VAL STA ALA STA 0.0000000002547 0.74214 41.5152
32 1FQ5 0GM 0.000000003882 0.66766 42.8571
33 2BJU IH4 0.00008793 0.48392 42.9825
34 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00000002972 0.50776 43.2836
35 1IZE IVA VAL VAL STA ALA STA 0.0000000001503 0.71474 43.6533
36 3EMY IVA VAL VAL STA ALA STA 0.00000000001508 0.71358 44.0729
37 4CKU P2F 0.0000001193 0.50707 44.3769
38 1WKR IVA VAL VAL STA ALA STA 0.0000000003797 0.69475 44.4118
39 1QS8 IVA VAL VAL STA ALA STA 0.00003976 0.52519 44.9848
40 3O9L LPN 0.0004184 0.4705 46.5909
41 3D91 REM 0.0000008887 0.65587 46.9208
42 1BXO PP7 0.0000000006447 0.71338 47.0588
43 1CZI PRO PHI SMC NOR 0.0000001124 0.59319 47.3684
44 1QRP HH0 0.000000003579 0.61579 49.3865
Pocket No.: 2; Query (leader) PDB : 2QZX; Ligand: IVA VAL VAL STA ALA STA; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 2qzx.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 GAL NAG 0.0121 0.41869 2.63158
2 3RIY NAD 0.009283 0.40109 2.9304
3 4S00 AKR 0.008013 0.43321 4.38596
4 2P3C 3TL 0.00004814 0.40862 23.2323
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