Receptor
PDB id Resolution Class Description Source Keywords
3UW4 1.79 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO GDC0152 HOMO SAPIENS APOPTOSIS INHIBITOR BIR DOMAIN
Ref.: DISCOVERY OF A POTENT SMALL-MOLECULE ANTAGONIST OF OF APOPTOSIS (IAP) PROTEINS AND CLINICAL CANDIDATE TREATMENT OF CANCER (GDC-0152). J.MED.CHEM. V. 55 4101 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAA CHG PRO 0DQ Z:1;
Valid;
none;
Ki = 0.017 uM
499.66 n/a s1[nH...
ZN A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UW4 1.79 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO GDC0152 HOMO SAPIENS APOPTOSIS INHIBITOR BIR DOMAIN
Ref.: DISCOVERY OF A POTENT SMALL-MOLECULE ANTAGONIST OF OF APOPTOSIS (IAP) PROTEINS AND CLINICAL CANDIDATE TREATMENT OF CANCER (GDC-0152). J.MED.CHEM. V. 55 4101 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ 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 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
5 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
6 4LGU ic50 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
7 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
8 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
9 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
10 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ 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: MAA CHG PRO 0DQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MAA CHG PRO 0DQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UW4; Ligand: MAA CHG PRO 0DQ; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 3uw4.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RHO GSP 0.005546 0.44488 None
2 3GZ8 APR 0.02389 0.40775 None
3 2WZ5 MET 0.0003081 0.47728 2.17391
4 2RDE C2E 0.006624 0.4252 3.26087
5 3NYQ AMP 0.0468 0.40417 4.34783
6 3NYQ MCA 0.04781 0.40266 4.34783
7 5F6U 5VK 0.0005691 0.46862 5.43478
8 1RDL MMA 0.01541 0.40181 6.52174
9 2YNC YNC 0.007517 0.4506 8.69565
10 4L3L 5FI 0.02182 0.41845 8.69565
11 1X54 4AD 0.02794 0.40727 8.69565
12 5DQY BEZ 0.01347 0.40097 8.69565
13 4HWT 1B2 0.0102 0.42413 10.8696
14 4DSU BZI 0.002071 0.44375 11.9565
15 4DS0 A2G GAL NAG FUC 0.005503 0.41304 11.9565
16 3OV6 MK0 0.04205 0.40523 11.9565
17 5FUI APY 0.0002266 0.49272 16.3043
18 5LKC FUC GLA A2G 0.005481 0.4264 16.3043
19 5KJW 53C 0.003742 0.4274 18.4783
20 1PWB GLC 0.013 0.40078 19.5652
21 3IWD M2T 0.01523 0.40461 20.9677
22 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.01289 0.40473 21.0526
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