Receptor
PDB id Resolution Class Description Source Keywords
3PVK 1.27 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEASE 2 IN COMPLEX WITH BENZAMIDINE CANDIDA ALBICANS HYDROLASE
Ref.: EXPERIMENTAL AND COMPUTATIONAL ACTIVE SITE MAPPING STARTING POINT TO FRAGMENT-BASED LEAD DISCOVERY. CHEMMEDCHEM V. 7 248 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAM A:2001;
A:3001;
Valid;
Valid;
none;
none;
submit data
121.16 C7 H9 N2 c1ccc...
IMD A:4002;
A:4003;
Invalid;
Invalid;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
MPD A:4001;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZAP 2.5 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEASE FROM C. ALBICANS CANDIDA ALBICANS ASPARTIC PROTEASE SECRETED CANDIDA ALBICANS
Ref.: STRUCTURE OF A SECRETED ASPARTIC PROTEASE FROM C. A COMPLEXED WITH A POTENT INHIBITOR: IMPLICATIONS FOR DESIGN OF ANTIFUNGAL AGENTS. PROTEIN SCI. V. 5 640 1996
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
2 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
3 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
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: BAM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BAM 1 1
2 BEN 0.52 0.941176
3 PBZ 0.428571 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZAP; Ligand: A70; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 1zap.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TD2 PXL 0.04454 0.40022 1.74216
2 4S00 AKR 0.005076 0.45208 1.75439
3 3K5X P8D 0.0307 0.40116 1.75439
4 1Q8A HCS 0.03996 0.40285 2.04678
5 3LL5 IP8 0.03015 0.4105 2.40964
6 4XDA RIB 0.01802 0.41292 2.589
7 1WD4 AHR 0.009026 0.43252 2.63158
8 5W0N UPU 0.03206 0.4079 2.63158
9 2OVD DAO 0.02431 0.41567 2.74725
10 2EPN NGT 0.0227 0.4056 2.92398
11 4JD0 1KH 0.03854 0.40428 3.58566
12 4URN NOV 0.008328 0.4391 4
13 1BAI 0Q4 0.00002123 0.48061 4.03226
14 3HSS MLA 0.003592 0.44685 4.43686
15 4TR9 ASP TRP ASN 0.01916 0.40425 4.67836
16 5EGH PC 0.0177 0.41332 5.26316
17 2WH8 II2 0.02406 0.41044 5.84795
18 4F8L AES 0.03812 0.41487 6.2069
19 4ZL4 4PK 0.000000002143 0.65802 6.43275
20 4GK9 MAN BMA MAN MAN MAN 0.02469 0.41606 7.8853
21 1SIV PSI 0.00005139 0.45406 8.08081
22 3SM2 478 0.00007144 0.42406 8.33333
23 4URG C2E 0.02713 0.41444 8.98204
24 3U7S 017 0.0000633 0.45016 9.09091
25 3VSV XYP 0.02187 0.41259 9.64912
26 5E58 CPZ 0.02118 0.41039 9.64912
27 1QH5 GSH 0.03446 0.40398 10
28 1FMB HYB 0.0006063 0.48157 10.5769
29 4CQK PIO 0.02966 0.41274 10.6383
30 2O4N TPV 0.00004982 0.48289 11.1111
31 3GGU 017 0.00004735 0.46779 11.1111
32 2P3B 3TL 0.00002606 0.44067 11.1111
33 5AIG VPR 0.03197 0.40026 11.2
34 3Q8U ADP 0.03551 0.40703 12.1019
35 4YEE 4CQ 0.04305 0.40287 12.2222
36 1IDA 0PO 0.00004938 0.43933 13.1313
37 6FIV 3TL 0.001452 0.45816 13.2743
38 2P3C 3TL 0.00003497 0.43713 14.1414
39 4Q5M ROC 0.00004299 0.46238 14.2857
40 4YHQ G10 0.00002616 0.45929 15.1515
41 4NPT 017 0.002304 0.45796 15.1515
42 4NJS G08 0.00008241 0.45288 15.1515
43 4M8X KGQ 0.00008065 0.42521 15.1515
44 3WSJ MK1 0.00001485 0.47846 15.5172
45 4L1A AB1 0.00006316 0.50647 16.1616
46 3S43 478 0.00002797 0.48062 16.1616
47 2FXD DR7 0.00006102 0.46772 16.1616
48 5T2Z 017 0.0001225 0.45619 16.1616
49 3KA2 2NC 0.00008597 0.48712 16.2562
50 3FSM 2NC 0.00003634 0.45014 16.2562
51 3T3C 017 0.00002894 0.4757 17.1717
52 3MWS 017 0.00004601 0.46078 19.1919
53 3NWQ 2NC 0.00002771 0.48077 30.303
54 3ZKN WZV 0.000003956 0.6147 33.6257
55 3ZKI WZV 0.00001096 0.54676 33.6257
56 3ZLQ 6T9 0.00002796 0.51693 33.6257
57 4GID 0GH 0.00000003496 0.46365 35.3801
58 3O9L LPN 0.001073 0.43319 44.5783
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