Receptor
PDB id Resolution Class Description Source Keywords
4J44 1.3 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH AIAV 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...
ALA ILE ALA VAL B:1;
Valid;
none;
Ki = 1.87 uM
372.466 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: ALA ILE ALA VAL; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ILE ALA VAL 1 1
2 ASP GLN ILE ILE 0.692308 0.967742
3 GLN ILE ILE 0.653061 0.967742
4 VAL THR SER VAL VAL 0.508197 0.7
5 ILE VAL 0.5 0.83871
6 TYR ASP GLN ILE ILE ILE 0.485714 0.857143
7 ALA THR ALA ALA 0.473684 0.694444
8 ALA ILE HIS 0.457143 0.681818
9 GLY ALA THR VAL 0.45 0.642857
10 ARG ILE MET GLU NH2 0.444444 0.692308
11 ALA LYS ALA ILE ALA 0.438356 0.736842
12 SER PRO SER ILE 0.433333 0.725
13 ALA ALA ALA 0.431373 0.806452
14 ALA ALA ALA ALA ALA ALA ALA 0.423077 0.806452
15 ALA ALA ALA ALA ALA ALA 0.423077 0.806452
16 ALA ALA ALA ALA 0.423077 0.806452
17 VAL VAL 0.42 0.709677
18 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.418605 0.72093
19 PRO ILE VAL 0.411765 0.72093
20 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.411111 0.756098
21 PHE GLU ALA LYS LYS LEU VAL 0.410959 0.769231
22 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.409091 0.72093
23 ACE THR THR ALA ILE NH2 0.40625 0.756757
24 THR THR THR THR THR THR THR 0.4 0.675676
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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