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 34 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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
2 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
3 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
4 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
5 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
6 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
7 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
8 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
9 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
10 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
11 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
12 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
13 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
14 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
15 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
12 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
13 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
14 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
15 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
16 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
17 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
18 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
19 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
20 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
21 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
22 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
23 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
24 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
25 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
26 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
27 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
28 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands
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 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.535088 0.714286
3 PHE PRO ARG 0.519608 0.785714
4 PRO ALA PRO PHE PRO ALA NH2 0.518519 0.921569
5 GLY SER ASP PRO PHE LYS 0.482759 0.762712
6 DPN PRO ARG 0.47619 0.758621
7 DPN PRO DAR CYS NH2 0.473214 0.758621
8 ALA THR PRO PHE GLN GLU 0.471154 0.851852
9 PHE ASN ARG PRO VAL 0.470588 0.71875
10 VAL LYS PRO GLY 0.47 0.849057
11 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.468966 0.681159
12 TYR PRO PHE PHE NH2 0.46789 0.77193
13 DPN PRO DAR DTH NH2 0.46087 0.725806
14 DPN PRO DAR ILE NH2 0.46087 0.779661
15 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.459677 0.87037
16 LYS THR PHE PRO PRO THR GLU PRO LYS 0.459259 0.79661
17 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.454545 0.775862
18 SIN ALA ALA PRO LYS 0.451923 0.918367
19 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.446602 0.865385
20 VAL TYR ILE HIS PRO PHE 0.445255 0.746032
21 ARG PRO LYS PRO LEU VAL ASP PRO 0.440678 0.737705
22 ACE PHE HIS PRO ALA NH2 0.435897 0.854545
23 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.434109 0.854545
24 ARG PRO PRO LYS PRO ARG PRO ARG 0.433333 0.741379
25 LYS PRO LYS 0.43299 0.84
26 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.431655 0.839286
27 SIN ALA LEU PRO PHE NIT 0.429688 0.657143
28 MET TRP ARG PRO TRP 0.42963 0.712121
29 MDL 0.428571 0.754098
30 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.428571 0.71875
31 GLY PHE ARG PRO 0.428571 0.733333
32 LEU SER SER PRO VAL THR LYS SER PHE 0.428571 0.770492
33 MIN 0.428571 0.830189
34 GLU LYS PRO SER SER SER 0.427273 0.728814
35 GLY PHE GLU PRO 0.425926 0.846154
36 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.423611 0.707692
37 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.419118 0.741935
38 SER THR SEP PRO THR PHE ASN LYS 0.416667 0.691176
39 TRP ASP ILE PRO PHE 0.412281 0.851852
40 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.412281 0.851852
41 LYS LEU LEU PHE 0.411765 0.686275
42 SER SER PHE TYR PRO SEP ALA GLU GLY 0.411765 0.642857
43 ARG SEP PRO VAL PHE SER 0.410072 0.657143
44 MAA LPH PRO PHE 4LZ 0.408759 0.671429
45 PHE PRO THR LYS ASP VAL ALA LEU 0.408759 0.783333
46 THR PRO PRO SER PRO PHE 0.40678 0.779661
47 SIN ALA ALA PRO PHE NIT 0.40625 0.676471
48 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.405063 0.692308
49 LYS PRO PHE PTR VAL ASN VAL NH2 0.404255 0.671429
50 PHE ASN PHE PRO GLN ILE THR 0.401515 0.71875
51 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.401408 0.626667
52 TYR PRO LYS ARG ILE ALA 0.4 0.712121
53 ALA CYS SEP PRO GLN PHE GLY 0.4 0.681818
54 AZL 0.4 0.725806
55 ARG VAL SER PRO SER THR SER TYR THR PRO 0.4 0.741935
56 ALA DAL PRO PHE NIT 0.4 0.707692
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: 29
This union binding pocket(no: 1) in the query (biounit: 2vsl.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NS0 PIO 0.005038 0.43532 None
2 4L3L 5FI 0.01138 0.4273 None
3 1S4M LUM 0.01105 0.42528 None
4 4J6W CTP 0.03071 0.4061 None
5 2RHO GSP 0.01582 0.41445 0.615385
6 3IES M24 0.01065 0.43483 2.08333
7 5L83 ASP TRP GLU ILE VAL 0.0008394 0.4328 2.08333
8 5F6U 5VK 0.00003476 0.53794 3.125
9 2G30 ALA ALA PHE 0.0001052 0.44871 4.16667
10 3KYF 5GP 5GP 0.0009882 0.4396 4.16667
11 5LKC FUC GLA A2G 0.007774 0.41938 5.20833
12 2X4Z X4Z 0.02148 0.41767 5.20833
13 1N07 FMN 0.02788 0.41058 5.20833
14 3A5Y KAA 0.02319 0.40596 5.20833
15 1NFS DED 0.00975 0.41285 6.25
16 4DS0 A2G GAL NAG FUC 0.001237 0.43649 8.33333
17 4GYW UDP 0.02608 0.41211 8.33333
18 4GK9 MAN BMA MAN MAN MAN 0.00846 0.40559 9.375
19 1BC5 ACE ASN TRP GLU THR PHE 0.001895 0.43743 10.4167
20 4M1U MBG A2G 0.02379 0.40394 11.4583
21 5KJW 53C 0.0003765 0.48348 12.5
22 3IWD M2T 0.005764 0.42584 12.9032
23 1GPM AMP 0.01034 0.40772 13.5417
24 12AS AMP 0.01651 0.41632 15.625
25 1IID NHM 0.03515 0.4122 17.7083
26 2YNC YNC 0.03844 0.40632 17.7083
27 1SSQ CYS 0.03257 0.40475 18.75
28 5ALC TIQ 0.0211 0.41214 29.1667
29 3UEC ALA ARG TPO LYS 0.0000007986 0.62739 44.7917
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