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Receptor
PDB id Resolution Class Description Source Keywords
1J71 1.8 Å EC: 3.4.23.24 STRUCTURE OF THE EXTRACELLULAR ASPARTIC PROTEINASE FROM CAND TROPICALIS YEAST. CANDIDA TROPICALIS CANDIDA TROPICALIS ASPARTIC PROTEASE SAPT1 HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE EXTRACELLULAR ASPA PROTEINASE FROM CANDIDA TROPICALIS YEAST. BIOCHEMISTRY V. 36 12700 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EOH A:572;
A:573;
A:574;
A:575;
A:576;
A:577;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
46.068 C2 H6 O CCO
THR ILE THR SER B:336;
Valid;
none;
submit data
420.463 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J71 1.8 Å EC: 3.4.23.24 STRUCTURE OF THE EXTRACELLULAR ASPARTIC PROTEINASE FROM CAND TROPICALIS YEAST. CANDIDA TROPICALIS CANDIDA TROPICALIS ASPARTIC PROTEASE SAPT1 HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE EXTRACELLULAR ASPA PROTEINASE FROM CANDIDA TROPICALIS YEAST. BIOCHEMISTRY V. 36 12700 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1J71 - THR ILE THR SER 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 (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: THR ILE THR SER; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 THR ILE THR SER 1 1
2 THR LYS THR ALA THR ILE ASN ALA SER 0.494382 0.875
3 GLN ILE ILE 0.491228 0.738095
4 SER PRO SER ILE 0.47541 0.928571
5 GLY ILE ILE ASN THR LEU 0.473684 0.891304
6 ASP GLU VAL THR SER THR THR SER SER SER 0.445946 0.906977
7 ACE ILE GLU SER THR GLU ILE 0.443038 0.911111
8 ASP GLN ILE ILE 0.4375 0.738095
9 LYS THR LYS 0.42029 0.787234
10 ALA ILE GLU THR ASA 0.417722 0.886364
11 LYS ILE LYS 0.414286 0.744681
12 LYS GLN THR SER VAL 0.413333 0.888889
13 ALA ILE ALA VAL 0.409091 0.72093
14 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.406593 0.87234
15 THR THR THR THR THR THR THR 0.403509 0.761905
16 ASN SER THR LEU GLN 0.402439 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J71; Ligand: THR ILE THR SER; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 1j71.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4M8X KGQ None
2 5EQ0 5R0 PHE ALA LEU ELY 5R5 None
3 4MN3 ACE PHE ALA TYR M3L SER NH2 None
4 5EPL 5R0 PHE ALA LEU ELY 5R5 None
5 1S7G APR 1.18577
6 5E72 SAM 1.79641
7 4FC7 COA 2.16606
8 4FC7 NAP 2.16606
9 4EZW ASN ARG LEU LEU LEU THR GLY 2.28311
10 1WY7 SAH 2.41546
11 5Y1G NAD 2.43902
12 5Y1G AKB 2.43902
13 1L3I SAH 2.60417
14 2D1S SLU 2.69461
15 1ZBQ NAD 2.75229
16 3EWK FAD 3.0837
17 5UI2 SUC 3.15457
18 1U2Z SAH 3.29341
19 4KX8 L2O VAL VAL ASP 3.29341
20 6HOY TSN 3.31126
21 6HOY AR6 3.31126
22 2DXU BT5 3.40426
23 3P7G MAN 3.42466
24 3KA2 2NC 3.44828
25 3FSM 2NC 3.44828
26 4Q5M ROC 3.44828
27 6H3O FAD 3.89222
28 2Q7D ANP 3.89222
29 1IDA 0PO 4.0404
30 6A8H AHR AHR AHR 4.04984
31 4QLX KTC 4.10959
32 4QLX FMN 4.10959
33 2R40 20E 4.18251
34 1FIQ MTE 4.19162
35 5HSA FAS 4.49102
36 3SBZ MLI 4.7619
37 4XTX 590 4.81482
38 4BUZ NAD 4.87805
39 4BUZ OCZ 4.87805
40 4BUZ OAD 4.87805
41 3QOX SAH 5.08982
42 1VGR COA 5.08982
43 1QAN SAH 5.32787
44 1Q5H DUD 5.44218
45 4YDU ADP 5.68862
46 6EQS BV8 5.81818
47 4X7Y SAH 5.83942
48 5H68 AGS 5.88235
49 1XNG ATP 5.97015
50 3WSJ MK1 6.03448
51 2P3C 3TL 6.06061
52 2FXD DR7 6.06061
53 2P3B 3TL 6.06061
54 3NWQ 2NC 6.06061
55 6C8X BVR 6.06061
56 2O4N TPV 6.06061
57 3S43 478 6.06061
58 4BUY F37 6.25
59 6F3M NAD 6.28743
60 4ZL4 4PK 6.58683
61 3D78 NBB 6.72269
62 1T0I FMN 6.80628
63 1EB1 ZAL PRO MMO 7.00389
64 3MWS 017 7.07071
65 3O8M BGC 7.18563
66 3O8M GLC 7.18563
67 3IT7 TLA 7.69231
68 4P5E N6P 7.89474
69 4YHQ G10 8.08081
70 4NJS G08 8.08081
71 4L1A AB1 8.08081
72 1T3Q MCN 8.33333
73 4PYW ACE THR THR ALA ILE NH2 8.38323
74 1T36 ADP 8.38323
75 1SIV PSI 9.09091
76 3GGU 017 9.09091
77 2AZC 3TL 9.09091
78 1T5B FMN 9.45274
79 2RIF AMP 10.6383
80 3T3C 017 11.1111
81 3U7S 017 11.1111
82 5W7U GY8 11.1675
83 5T2Z 017 12.1212
84 5NVX 4YY 12.3711
85 4B9K TG0 12.3711
86 2XG5 EC2 13.3028
87 2XG5 EC5 13.3028
88 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 13.6842
89 1BAI 0Q4 13.7097
90 5NWD 9C8 16.3265
91 2BJU IH4 41.018
92 5HCT 61P 41.9162
93 5YIC 8VO 42.0732
94 4ER2 IVA VAL VAL STA ALA STA 42.4242
95 3ZKN WZV 42.515
96 3ZLQ 6T9 42.515
97 3EMY IVA VAL VAL STA ALA STA 42.8571
98 4GID 0GH 43.4132
99 6EJ2 B7E 43.4132
100 1IZE IVA VAL VAL STA ALA STA 43.6533
101 1QS8 IVA VAL VAL STA ALA STA 43.769
102 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 44.3114
103 1LYB IVA VAL VAL STA ALA STA 44.8133
104 3QVI K95 44.9102
105 3D91 REM 45.2096
106 1CZI PRO PHI SMC NOR 45.5108
107 1WKR IVA VAL VAL STA ALA STA 47.3529
108 1FQ5 0GM 47.4164
109 1QRP HH0 49.3865
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