Receptor
PDB id Resolution Class Description Source Keywords
5XCS 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 12CA5 FV-CLASP FRAGMENT WITH ITS ANTIGE MUS MUSCULUS, HOMO SAPIENS ANTIBODY FRAGMENT FV-CLASP IMMUNE SYSTEM
Ref.: FV-CLASP: AN ARTIFICIALLY DESIGNED SMALL ANTIBODY F WITH IMPROVED PRODUCTION COMPATIBILITY, STABILITY, CRYSTALLIZABILITY STRUCTURE V. 25 1611 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:201;
B:202;
B:203;
A:201;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TYR PRO TYR ASP VAL PRO ASP TYR ALA C:1;
Valid;
Atoms found LESS than expected: % Diff = 0.013;
submit data
1085.16 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XCS 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF 12CA5 FV-CLASP FRAGMENT WITH ITS ANTIGE MUS MUSCULUS, HOMO SAPIENS ANTIBODY FRAGMENT FV-CLASP IMMUNE SYSTEM
Ref.: FV-CLASP: AN ARTIFICIALLY DESIGNED SMALL ANTIBODY F WITH IMPROVED PRODUCTION COMPATIBILITY, STABILITY, CRYSTALLIZABILITY STRUCTURE V. 25 1611 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5XCU - TYR PRO TYR ASP VAL PRO ASP TYR ALA n/a n/a
2 5XCS - TYR PRO TYR ASP VAL PRO ASP TYR ALA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5XCU - TYR PRO TYR ASP VAL PRO ASP TYR ALA n/a n/a
2 5XCS - TYR PRO TYR ASP VAL PRO ASP TYR ALA n/a n/a
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 2BFV - STG C24 H32 O9 C[C@]12CC[....
2 1BFV Ka ~ 10000000 M^-1 STG C24 H32 O9 C[C@]12CC[....
3 1CFV Ka ~ 100000000 M^-1 E3G C24 H30 O8 C[C@]12CC[....
4 2CJU - PHX C14 H14 N2 O4 c1ccc(cc1)....
5 1WZ1 - DNS C18 H25 N3 O4 S CN(C)c1ccc....
6 43CA Kd < 1 uM NPO C6 H5 N O3 c1cc(ccc1[....
7 3T0W - DIW C26 H29 N2 O3 S CC1(c2cccc....
8 3DUS - KDO C8 H14 O8 C1[C@H]([C....
9 3DUR - KDO C8 H14 O8 C1[C@H]([C....
10 3DV4 - KDO C8 H14 O8 C1[C@H]([C....
11 3DUU - KDO C8 H14 O8 C1[C@H]([C....
12 3DV6 - KDO C8 H14 O8 C1[C@H]([C....
13 5XCU - TYR PRO TYR ASP VAL PRO ASP TYR ALA n/a n/a
14 5XCS - TYR PRO TYR ASP VAL PRO ASP TYR ALA n/a n/a
15 2E27 Ka = 2220000000 M^-1 AB0 C16 H24 O8 COCO[C@H]1....
16 1OAR Kd = 40 nM AZN C14 H8 O7 S c1ccc2c(c1....
17 3T0X - DIW C26 H29 N2 O3 S CC1(c2cccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TYR PRO TYR ASP VAL PRO ASP TYR ALA; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR PRO TYR ASP VAL PRO ASP TYR ALA 1 1
2 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.585185 0.90625
3 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.578947 0.895522
4 TYR PRO PHE PHE NH2 0.552632 0.870968
5 TYR PRO TYR 0.54717 0.870968
6 SER PRO ILE VAL PRO SER PHE ASP MET 0.535211 0.791667
7 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.52518 0.865672
8 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.510791 0.835821
9 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.51049 0.923077
10 THR PRO TYR ASP ILE ASN GLN MET LEU 0.503356 0.830986
11 GLU PRO VAL GLU THR THR ASP TYR 0.5 0.921875
12 GLU GLU ASN ASP PRO ASP TYR 0.495935 0.875
13 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.490066 0.911765
14 ILE THR ASP GLN VAL PRO PHE SER VAL 0.489796 0.823529
15 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.487013 0.925373
16 ILE MET ASP GLN VAL PRO PHE SER VAL 0.486667 0.763889
17 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.482014 0.880597
18 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.47541 0.818182
19 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.473282 0.903226
20 TYR TYR SER ILE ILE PRO HIS SER ILE 0.472603 0.84507
21 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.471831 0.797297
22 GLN ASN TYR PRO ILE VAL GLN 0.464286 0.878788
23 TRP GLU TYR ILE PRO ASN VAL 0.461538 0.897059
24 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.461538 0.809524
25 TYR ASP LEU SEP LEU PRO PHE PRO 0.460526 0.861111
26 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.459259 0.920635
27 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.458599 0.938462
28 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.455782 0.939394
29 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.453988 0.813333
30 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.453947 0.885714
31 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.453333 0.921875
32 TYR TYR SER ILE ALA PRO HIS SER ILE 0.450331 0.819444
33 DHI PRO PHE HIS LEU LEU VAL TYR 0.44586 0.893939
34 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.444444 0.835821
35 ALA VAL PRO ILE ALA GLN LYS 0.443478 0.71875
36 GLN ILE MET TYR ASN TYR PRO ALA MET 0.441558 0.857143
37 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.441379 0.880597
38 LEU PHE GLY TYR PRO VAL TYR VAL 0.438356 0.921875
39 TYR PRO LYS ARG ILE ALA 0.438356 0.788732
40 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.437086 0.84507
41 PHE PRO THR LYS ASP VAL ALA LEU 0.437086 0.863636
42 TYR SEP PRO THR SEP PRO SER 0.437037 0.780822
43 LEU PRO PHE ASP LYS THR THR ILE MET 0.435897 0.802817
44 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.435374 0.84058
45 ASN ASP TRP LEU LEU PRO SER TYR 0.434783 0.885714
46 VAL PRO TYR SER SER ALA GLN NAG 0.434483 0.859155
47 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.433962 0.938462
48 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.433333 0.923077
49 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.432432 0.893939
50 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.430464 0.921875
51 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.430464 0.921875
52 GLN MET PRO THR GLU ASP GLU TYR 0.430464 0.855072
53 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.429577 0.865672
54 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.429487 0.953125
55 ALA THR PRO PHE GLN GLU 0.427536 0.857143
56 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.425926 0.925373
57 THR PRO ASP TYR PHE LEU 0.425197 0.84375
58 PRO SER TYR SEP PRO THR SEP PRO SER 0.424658 0.780822
59 ACE TYR PRO ILE GLN GLU THR 0.423611 0.848485
60 N7P THR SEP PRO SER TYR SET 0.423611 0.76
61 LEU PRO PHE ASP ARG THR THR ILE MET 0.42236 0.74026
62 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.421965 0.880597
63 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.421769 0.909091
64 PTR VAL PRO MET LEU 0.421429 0.756757
65 HIS SER ILE THR TYR LEU LEU PRO VAL 0.421384 0.84507
66 ASP ILE ASN TYR TYR THR SER GLU PRO 0.42 0.869565
67 ARG VAL SER PRO SER THR SER TYR THR PRO 0.419118 0.848485
68 LYS PRO PHE PTR VAL ASN VAL NH2 0.418301 0.833333
69 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.418301 0.802817
70 ACE PRO ALA PRO TYR 0.418033 0.859375
71 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.417219 0.869565
72 LEU PRO PHE ASP LYS SER THR ILE MET 0.417178 0.791667
73 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.414966 0.895522
74 PHE GLU ASP ASN PHE VAL PRO 0.414286 0.876923
75 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.414013 0.867647
76 MET TYR TRP TYR PRO TYR 0.413333 0.826087
77 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.4125 0.898551
78 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.410256 0.925373
79 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.410256 0.893939
80 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.409639 0.805195
81 TRP ASP ILE PRO PHE 0.409449 0.8125
82 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.409091 0.759494
83 PRO GLN PTR ILE PTR VAL PRO ALA 0.407895 0.833333
84 SER SER TYR ARG ARG PRO VAL GLY ILE 0.407643 0.797297
85 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.406452 0.823529
86 SER PRO LEU ASP SER LEU TRP TRP ILE 0.406452 0.842857
87 ARG LEU TYR HIS SEP LEU PRO ALA 0.406061 0.7375
88 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.402597 0.865672
89 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.402439 0.847222
90 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.401408 0.876923
91 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.401274 0.794521
92 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.401235 0.897059
93 DPN PRO DAR DTH NH2 0.4 0.71831
94 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.4 0.789474
95 LEU PRO SER PHE GLU THR ALA LEU 0.4 0.835821
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR PRO TYR ASP VAL PRO ASP TYR ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XCS; Ligand: TYR PRO TYR ASP VAL PRO ASP TYR ALA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5xcs.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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