Receptor
PDB id Resolution Class Description Source Keywords
4J47 1.35 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH SVPI BOUND HOMO SAPIENS IAP XIAP CASPASE APOPTOSIS SMAC APOPTOSIS INHIBITOR
Ref.: THE STRUCTURE OF XIAP BIR2: UNDERSTANDING THE SELEC THE BIR DOMAINS. ACTA CRYSTALLOGR.,SECT.D V. 69 1717 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:301;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
SER VAL PRO ILE B:1;
Valid;
none;
Ki = 12.02 uM
414.503 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KJU 1.6 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 WITH A BOUND BENZODIAZEPINONE INHIBITOR. HOMO SAPIENS XIAP INHIBITORS BIR2 BENZODIAZEPINONE ONCOLOGY CASPASE APOPTOSIS-APOPTOSIS INHIBITOR COMPLEX
Ref.: OPTIMIZATION OF BENZODIAZEPINONES AS SELECTIVE INHI THE X-LINKED INHIBITOR OF APOPTOSIS PROTEIN (XIAP) BACULOVIRUS IAP REPEAT (BIR2) DOMAIN. J.MED.CHEM. V. 56 7788 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 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
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 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 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
9 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
10 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
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: SER VAL PRO ILE; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 SER VAL PRO ILE 1 1
2 ALA VAL PRO ILE 0.785714 0.888889
3 ILE PRO ILE 0.630137 0.851852
4 ALA VAL PRO ILE ALA GLN LYS 0.575 0.851852
5 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.570093 0.830769
6 ALA VAL PRO ALA 0.558442 0.833333
7 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.556818 0.842105
8 ALA VAL PRO ILE ALA GLN 0.526316 0.827586
9 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.510204 0.931035
10 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.49505 0.885246
11 SER SER GLY LYS VAL PRO LEU 0.490196 0.913793
12 ALA PRO THR 0.486842 0.807018
13 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.484536 0.793103
14 SER SER GLY LYS VAL PRO LEU SER 0.46729 0.898305
15 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.464646 0.827586
16 TRP ASP ILE PRO PHE 0.464646 0.827586
17 SER THR CYS PRO ALA ALA 0.462366 0.847458
18 SER GLU CYS THR THR PRO CYS 0.461538 0.85
19 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.460177 0.868852
20 ASN LEU VAL PRO THR VAL ALA THR VAL 0.458716 0.836066
21 ASN LEU VAL PRO SER VAL ALA THR VAL 0.455357 0.868852
22 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.454545 0.836066
23 GLU LEU PRO LEU VAL LYS ILE 0.445455 0.827586
24 389 0.434783 0.733333
25 SER LEU ILE PRO TPO PRO ASP LYS 0.434426 0.794118
26 SER HIS PRO ARG PRO ILE ARG VAL 0.428571 0.782609
27 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.425926 0.852459
28 ALA VAL PRO TRP 0.423077 0.741935
29 CYS THR PRO SER ARG 0.420561 0.757576
30 ASN ARG PRO ILE LEU SER LEU 0.418803 0.818182
31 SER PRO LYS ARG ILE ALA 0.415929 0.8125
32 PRO THR PRO SER ALA PRO VAL PRO LEU 0.412844 0.868852
33 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.411765 0.836066
34 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.41129 0.776119
35 PTR VAL PRO MET LEU 0.410256 0.635135
36 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.410256 0.761905
37 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.410256 0.761905
38 GLN ASN TYR PRO ILE VAL GLN 0.408333 0.784615
39 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.408163 0.830508
40 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.403101 0.768116
41 TYR TYR SER ILE ILE PRO HIS SER ILE 0.403101 0.768116
42 ACE ILE GLU PRO ASJ 0.401961 0.894737
43 SER ASP ILE LEU PHE PRO ALA ASP SER 0.401639 0.9
44 ASN LEU VAL PRO MET VAL ALA THR VAL 0.401639 0.784615
45 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.4 0.807018
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KJU; Ligand: 1RH; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 4kju.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BXF FBP 0.007145 0.43568 None
2 3BXF 13P 0.007854 0.42829 None
3 5UAV TFB 0.02857 0.42027 None
4 5UAV NDP 0.02857 0.42027 None
5 3DDC GNP 0.02107 0.41532 None
6 1GUA GNP 0.02329 0.41222 None
7 2E2R 2OH 0.0417 0.40819 None
8 1CZI PRO PHI SMC NOR 0.02698 0.40506 None
9 2YNC YNC 0.04544 0.40685 2.32558
10 1JIL 485 0.02486 0.40326 2.32558
11 2C5L GTP 0.01012 0.43325 2.5641
12 2EW5 Y12 0.01002 0.42116 3.48837
13 4PJT 2YQ 0.03154 0.41333 3.48837
14 3NTY 5P3 0.04415 0.40954 3.48837
15 3NTY NAP 0.04267 0.40954 3.48837
16 4YEF 4CQ 0.03483 0.40897 3.48837
17 3IO3 ADP 0.02277 0.40551 3.48837
18 3NTA COA 0.04106 0.40877 4.65116
19 3BC1 GNP 0.0291 0.40736 5.08475
20 1VLJ NAP 0.01859 0.43165 5.81395
21 4OOP DUP 0.01668 0.4141 5.81395
22 1NVU GTP 0.009367 0.43567 6.97674
23 1W5F G2P 0.01061 0.43088 6.97674
24 4COL DTP 0.01056 0.42046 6.97674
25 1NVV GNP 0.01959 0.41636 6.97674
26 1T3Q MCN 0.03221 0.41594 6.97674
27 5O2T GSP 0.01818 0.41832 7.10059
28 5EYP GDP 0.02076 0.4154 8.13953
29 4QLX KTC 0.03034 0.41338 8.13953
30 1IYK MYA 0.04064 0.40558 8.13953
31 2FXU BID 0.02633 0.43914 9.30233
32 2UZI GTP 0.01872 0.41631 10.4651
33 4K81 GTP 0.01072 0.43337 11.6279
34 2ZXG S23 0.03143 0.40964 11.6279
35 4HDO GNP 0.01497 0.42477 12.7907
36 3RYC GTP 0.0256 0.41441 12.7907
37 1WK9 TSB 0.01933 0.40168 12.7907
38 1FIQ SAL 0.0498 0.40207 15.1163
39 4GU5 FAD 0.03873 0.40444 22.093
40 5VW2 FDA 0.04984 0.41219 31.3953
41 5VW2 NAP 0.04984 0.41219 31.3953
42 3UEC ALA ARG TPO LYS 0.0000001364 0.61953 45.3488
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