-->
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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
2 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
3 1J71 - THR ILE THR SER n/a n/a
4 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
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 with APoc: 103
This union binding pocket(no: 1) in the query (biounit: 1zap.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2IRY DGT 1.65016
3 1TD2 PXL 1.74216
4 4S00 AKR 1.75439
5 3K5X P8D 1.75439
6 1Q8A HCS 2.04678
7 5URY PAM 2.05479
8 1RJW ETF 2.0649
9 6I6R H62 2.33918
10 3FSY SCA 2.33918
11 3LL5 IP8 2.40964
12 4XDA RIB 2.589
13 1WD4 AHR 2.63158
14 5W0N UPU 2.63158
15 3BOF HCS 2.63158
16 2X65 M1P 2.67857
17 2OVD DAO 2.74725
18 1LTT GAL BGC 2.91262
19 1EWK GLU 2.92398
20 2EPN NGT 2.92398
21 6DND PLP 3.21637
22 4L9Z OXL 3.50877
23 2WSA 646 3.50877
24 2WSA MYA 3.50877
25 4JD0 1KH 3.58566
26 5C9P FUC 3.80117
27 4URN NOV 4
28 1BAI 0Q4 4.03226
29 4G7A AZM 4.09357
30 1ITU CIL 4.38596
31 3HSS MLA 4.43686
32 4TR9 ASP TRP ASN 4.67836
33 4XJ6 GH3 4.914
34 5EGH PC 5.26316
35 1B09 PC 5.33981
36 5O6Y 5YA 5.60748
37 1GXS DKA 5.6962
38 5OFI 9TQ 5.7377
39 2WH8 II2 5.84795
40 5UI2 SUC 5.99369
41 4O48 ASP 6.0241
42 1ORR CDP 6.14035
43 4F8L AES 6.2069
44 4ZL4 4PK 6.43275
45 4COQ SAN 6.47773
46 1Y7P RIP 6.72646
47 1YC4 43P 6.81818
48 3I7S PYR 6.84932
49 3ZW2 NAG GAL FUC 6.89655
50 4GK9 MAN BMA MAN MAN MAN 7.8853
51 1SIV PSI 8.08081
52 4RPM HXC 8.18713
53 3SM2 478 8.33333
54 4XWT U5P 8.77193
55 4A34 FUL 8.84354
56 4URG C2E 8.98204
57 3U7S 017 9.09091
58 6CAM BGC 9.35672
59 2D6M LBT 9.43396
60 3VSV XYP 9.64912
61 5E58 CPZ 9.64912
62 1QH5 GSH 10
63 1KYZ FER 10.2339
64 4LOC OXM 10.2339
65 1FMB HYB 10.5769
66 4CQK PIO 10.6383
67 5TV6 PML 10.8333
68 2P3B 3TL 11.1111
69 3GGU 017 11.1111
70 2O4N TPV 11.1111
71 5AIG VPR 11.2
72 4BAE RWX 11.7073
73 6FOF LAT 11.7347
74 3Q8U ADP 12.1019
75 4YEE 4CQ 12.2222
76 1IDA 0PO 13.1313
77 6FIV 3TL 13.2743
78 2P3C 3TL 14.1414
79 4Q5M ROC 14.2857
80 4YHQ G10 15.1515
81 4NJS G08 15.1515
82 4NPT 017 15.1515
83 4M8X KGQ 15.1515
84 3WSJ MK1 15.5172
85 2AZC 3TL 16.1616
86 3S43 478 16.1616
87 6C8X BVR 16.1616
88 2FXD DR7 16.1616
89 5T2Z 017 16.1616
90 4L1A AB1 16.1616
91 3KA2 2NC 16.2562
92 3FSM 2NC 16.2562
93 2RG0 CBI 16.6667
94 3T3C 017 17.1717
95 3MWS 017 19.1919
96 3NWQ 2NC 30.303
97 3ZLQ 6T9 33.6257
98 3ZKI WZV 33.6257
99 3ZKN WZV 33.6257
100 6EJ2 B7E 34.7953
101 4GID 0GH 35.3801
102 2BJU IH4 43.2749
103 3O9L LPN 44.5783
APoc FAQ
Feedback