Receptor
PDB id Resolution Class Description Source Keywords
2VSL 2.1 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP BIR3 WITH A BIVALENT SMAC MIMETIC HOMO SAPIENS ZINC-FINGER POLYMORPHISM SMAC MIMETIC METAL-BINDING UBL CONJUGATION PATHWAY THIOL PROTEASE INHIBITOR PHOSPHOPROTEIN UBL CONJUGATION PROTEASE INHIBITOR BIR3 ZINC XIAP LIGASE APOPTOSIS CYTOPLASM HYDROLASE INHIBITOR
Ref.: INTERACTION OF A CYCLIC, BIVALENT SMAC MIMETIC WITH THE X-LINKED INHIBITOR OF APOPTOSIS PROTEIN. BIOCHEMISTRY V. 47 9811 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
15P A:1346;
 Invalid;
 none;
 submit data
1529.83 C69 H140 O35 COCCO...
MAA LYS PRO PHE B:1;
 Valid;
 none;
 Ki = 4 nM
461.607 n/a O=C(N...
ZN A:1347;
 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
2VSL 2.1 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP BIR3 WITH A BIVALENT SMAC MIMETIC HOMO SAPIENS ZINC-FINGER POLYMORPHISM SMAC MIMETIC METAL-BINDING UBL CONJUGATION PATHWAY THIOL PROTEASE INHIBITOR PHOSPHOPROTEIN UBL CONJUGATION PROTEASE INHIBITOR BIR3 ZINC XIAP LIGASE APOPTOSIS CYTOPLASM HYDROLASE INHIBITOR
Ref.: INTERACTION OF A CYCLIC, BIVALENT SMAC MIMETIC WITH THE X-LINKED INHIBITOR OF APOPTOSIS PROTEIN. BIOCHEMISTRY V. 47 9811 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
2 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5OQW ic50 < 40 nM A4E C30 H43 F N5 O3 C[C@@H]1CN....
2 6H6R - FUE C32 H36 F N5 O2 C[C@@H]1CN....
3 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
4 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
5 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
6 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
7 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
8 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
9 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
10 3CM2 Ki = 340 nM X23 C28 H37 N5 O3 CC[C@@H](C....
11 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
12 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
13 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
14 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
15 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
16 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
17 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4KJU ic50 = 0.006 uM 1RH C32 H33 N5 O4 C[C@@H](C(....
2 4KJV ic50 = 0.018 uM 1RK C30 H33 N3 O7 C[C@@H](C(....
3 4J48 Ki = 2.41 uM ALA MET ARG VAL n/a n/a
4 4J45 Ki = 1.7 uM ALA THR ALA ALA n/a n/a
5 4J46 Ki = 5.24 uM ALA VAL PRO ILE n/a n/a
6 4J47 Ki = 12.02 uM SER VAL PRO ILE n/a n/a
7 4J44 Ki = 1.87 uM ALA ILE ALA VAL n/a n/a
8 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
9 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
10 4LGU ic50 = 2.1 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
12 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
13 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
14 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
15 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
16 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
17 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
18 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
19 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
20 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
21 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
22 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
23 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
24 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
25 3CM2 Ki = 340 nM X23 C28 H37 N5 O3 CC[C@@H](C....
26 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
27 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
28 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
29 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
30 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
31 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
32 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
33 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
34 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
35 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
36 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MAA LYS PRO PHE; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 MAA LYS PRO PHE 1 1
2 ASP LEU PRO PHE 0.580952 0.842105
3 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.54 0.836364
4 PRO ALA PRO PHE PRO ALA NH2 0.519231 0.924528
5 LEU SER SER PRO VAL THR LYS SER PHE 0.515385 0.819672
6 GLY SER ASP PRO PHE LYS 0.478992 0.8
7 PHE PRO ARG 0.477064 0.807018
8 VAL LYS PRO GLY 0.475728 0.872727
9 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.472222 0.742424
10 1IP CYS PHE SER LYS PRO ARG 0.467626 0.710145
11 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.466667 0.724638
12 LYS THR PHE PRO PRO THR GLU PRO LYS 0.463235 0.819672
13 GLY ASP CYS PHE SER LYS PRO ARG 0.453901 0.716418
14 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.451613 0.746032
15 SIN ALA ALA PRO LYS 0.447619 0.923077
16 PHE ASN ARG PRO VAL 0.444444 0.765625
17 PHE SER ALA PTR PRO SER GLU GLU ASP 0.439394 0.676056
18 ACE GLY LYS SER PHE SER LYS PRO ARG 0.439394 0.806452
19 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.438596 0.786885
20 DPN PRO ARG 0.4375 0.779661
21 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.43662 0.877193
22 ACE GLY LYS SER PHE SER LYS PRO ARG MYR 0.436242 0.78125
23 GLY GLY CYS PHE SER LYS PRO LYS MYR 0.435374 0.753846
24 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.434783 0.746269
25 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.433566 0.753846
26 SER THR SEP PRO THR PHE ASN LYS 0.431507 0.735294
27 0Z1 0.428571 0.816667
28 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.427481 0.877193
29 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.423077 0.786885
30 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.420561 0.854545
31 ARG PRO PRO LYS PRO ARG PRO ARG 0.419355 0.762712
32 DPN PRO DAR DTH NH2 0.418033 0.761905
33 DPN PRO DAR ILE NH2 0.418033 0.830508
34 GLU LYS PRO SER SER SER 0.417391 0.766667
35 DPN PRO DAR CYS NH2 0.416667 0.79661
36 HIS PRO PHE 0.415929 0.793103
37 LYS PRO LYS 0.415842 0.849057
38 LYS PRO PHE PTR VAL ASN VAL NH2 0.415493 0.704225
39 GLY PHE GLU PRO 0.414414 0.87037
40 GLY PHE ARG PRO 0.413793 0.783333
41 ACE PHE HIS PRO ALA NH2 0.413223 0.859649
42 TYR PRO PHE PHE NH2 0.412281 0.779661
43 ARG PRO LYS PRO LEU VAL ASP PRO 0.41129 0.786885
44 PKF 0.410448 0.728571
45 THR PRO PRO SER PRO PHE 0.410256 0.816667
46 LYS LEU LEU PHE 0.409524 0.716981
47 01B PRO PRO ALA NH2 0.409091 0.813559
48 ACE PRO ALA PRO PHE 0.409091 0.824561
49 ARG SEP PRO VAL PHE SER 0.408451 0.7
50 PHE PRO THR LYS ASP VAL ALA LEU 0.405594 0.806452
51 ARG PRO PRO GLY PHE 0.404762 0.8
52 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.404762 0.8
53 MIN 0.40367 0.851852
54 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.402778 0.793651
55 MAA LPH PRO PHE 4LZ 0.401408 0.680556
56 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.4 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: MAA LYS PRO PHE; 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 : 2VSL; Ligand: MAA LYS PRO PHE; 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: 2vsl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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