Receptor
PDB id Resolution Class Description Source Keywords
1J71 1.8 Å EC: 3.4.23.24 STRUCTURE OF THE EXTRACELLULAR ASPARTIC PROTEINASE FROM CANDIDA TROPICALIS YEAST. CANDIDA TROPICALIS CANDIDA TROPICALIS ASPARTIC PROTEASE SAPT1 HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE EXTRACELLULAR ASPARTIC 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 CANDIDA TROPICALIS YEAST. CANDIDA TROPICALIS CANDIDA TROPICALIS ASPARTIC PROTEASE SAPT1 HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE EXTRACELLULAR ASPARTIC 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 (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: THR ILE THR SER; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 THR ILE THR SER 1 1
2 THR LYS THR ALA THR ILE ASN ALA SER 0.505618 0.854167
3 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.464789 0.952381
4 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.451219 0.803922
5 GLN ILE ILE 0.45 0.731707
6 SER PRO SER ILE 0.4375 0.926829
7 ASP GLU VAL THR SER THR THR SER SER SER 0.428571 0.904762
8 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.414894 0.706897
9 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.408602 0.869565
10 LYS ILE LYS 0.408451 0.717391
11 ALA SER ASN GLU ASN ILE GLU THR MET 0.40625 0.803922
12 ASP GLN ILE ILE 0.402985 0.731707
13 LYS GLN THR SER VAL 0.402597 0.866667
14 ALA ILE GLU THR ASA 0.402439 0.883721
15 LYS THR LYS 0.4 0.76087
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: 68
This union binding pocket(no: 1) in the query (biounit: 1j71.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MN3 ACE PHE ALA TYR M3L SER NH2 0.005458 0.43091 None
2 5EPL 5R0 PHE ALA LEU ELY 5R5 0.01786 0.40586 None
3 1S7G APR 0.007914 0.44654 1.18577
4 5E72 SAM 0.03002 0.40313 1.79641
5 4EZW ASN ARG LEU LEU LEU THR GLY 0.0229 0.40074 2.28311
6 1WY7 SAH 0.02639 0.40566 2.41546
7 2D1S SLU 0.02057 0.42175 2.69461
8 2C9O ADP 0.02738 0.40188 2.99401
9 3EWK FAD 0.00922 0.42383 3.0837
10 5UI2 SUC 0.001796 0.41784 3.15457
11 1U2Z SAH 0.01387 0.42141 3.29341
12 4KX8 L2O VAL VAL ASP 0.02549 0.40426 3.29341
13 2DXU BT5 0.02594 0.4166 3.40426
14 3KA2 2NC 0.002796 0.48677 3.44828
15 2R40 20E 0.03569 0.40196 4.18251
16 1FIQ MTE 0.04126 0.40368 4.19162
17 4BUZ OCZ 0.01813 0.42448 4.87805
18 4BUZ OAD 0.01813 0.42448 4.87805
19 4BUZ NAD 0.0155 0.42448 4.87805
20 3QOX SAH 0.002755 0.45933 5.08982
21 1QAN SAH 0.01504 0.41955 5.32787
22 1Q5H DUD 0.01722 0.4106 5.44218
23 1XNG ATP 0.01446 0.41487 5.97015
24 3WSJ MK1 0.004306 0.45917 6.03448
25 2P3C 3TL 0.0007568 0.50856 6.06061
26 2FXD DR7 0.0005829 0.5035 6.06061
27 2O4N TPV 0.001737 0.47287 6.06061
28 3S43 478 0.006033 0.44853 6.06061
29 4BUY F37 0.04056 0.40415 6.25
30 4ZL4 4PK 0.0000007125 0.42954 6.58683
31 3D78 NBB 0.02475 0.44055 6.72269
32 1T0I FMN 0.02369 0.40258 6.80628
33 3DBK RDF 0.02388 0.40352 6.97674
34 1EB1 ZAL PRO MMO 0.0389 0.40668 7.00389
35 3MWS 017 0.001766 0.47981 7.07071
36 3O8M GLC 0.01591 0.40153 7.18563
37 3ZEU AGS 0.00411 0.44636 7.35931
38 4NJS G08 0.002392 0.47347 8.08081
39 4L1A AB1 0.02039 0.40797 8.08081
40 1T3Q MCN 0.02507 0.42259 8.33333
41 4PYW ACE THR THR ALA ILE NH2 0.01851 0.41359 8.38323
42 1SIV PSI 0.001401 0.48736 9.09091
43 3GGU 017 0.01591 0.42363 9.09091
44 2RIF AMP 0.01385 0.40937 10.6383
45 3T3C 017 0.0009389 0.4911 11.1111
46 3U7S 017 0.002143 0.46621 11.1111
47 5T2Z 017 0.01434 0.42707 12.1212
48 4B9K TG0 0.0023 0.44288 12.3711
49 2XG5 EC2 0.009987 0.41417 13.3028
50 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.01132 0.4368 13.6842
51 1BAI 0Q4 0.003719 0.45682 13.7097
52 3SM2 478 0.007989 0.45038 15.1515
53 2BJU IH4 0.004681 0.45452 41.018
54 5HCT 61P 0.0007707 0.47262 41.9162
55 4ER2 IVA VAL VAL STA ALA STA 0.00000001374 0.7732 42.4242
56 3ZLQ 6T9 0.0007055 0.48519 42.515
57 3ZKN WZV 0.0003722 0.47934 42.515
58 3EMY IVA VAL VAL STA ALA STA 0.000001619 0.62116 42.8571
59 4GID 0GH 0.0000003183 0.74888 43.4132
60 1IZE IVA VAL VAL STA ALA STA 0.0000002209 0.45715 43.6533
61 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00000009585 0.40374 44.3114
62 1LYB IVA VAL VAL STA ALA STA 0.000002198 0.63312 44.8133
63 3QVI K95 0.004358 0.43182 44.9102
64 3D91 REM 0.000007647 0.68259 45.2096
65 1CZI PRO PHI SMC NOR 0.00009659 0.53528 45.5108
66 1WKR IVA VAL VAL STA ALA STA 0.0000004222 0.65774 47.3529
67 1FQ5 0GM 0.0000004501 0.66954 47.4164
68 1QRP HH0 0.00000004473 0.71877 49.3865
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