Receptor
PDB id Resolution Class Description Source Keywords
3UW5 1.71 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE BIR DOMAIN OF MLIAP BOUND TO GDC015 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 Y:1;
Z:1;
Valid;
Valid;
none;
none;
Ki = 0.014 uM
499.66 n/a s1[nH...
SO4 A:205;
B:206;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1001;
B:1001;
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
3UW5 1.71 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE BIR DOMAIN OF MLIAP BOUND TO GDC015 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 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 1OXN Ki = 2.1 uM ALA GLU ALA VAL PRO TRP LYS SER GLU n/a n/a
2 1OXQ Ki = 0.5 uM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
3 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
4 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
5 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
6 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
7 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
8 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
9 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
10 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
11 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
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 : 3UW5; Ligand: MAA CHG PRO 0DQ; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 3uw5.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FUI APY 0.0001486 0.51149 None
2 3GZ8 APR 0.003431 0.4506 None
3 3KYF 5GP 5GP 0.0003188 0.4399 None
4 4NS0 PIO 0.009073 0.41577 None
5 2RDE C2E 0.001663 0.45555 2.58621
6 5LYH 7B8 0.01942 0.42603 2.58621
7 1X54 4AD 0.02569 0.40946 2.58621
8 4ONT SIA GAL BGC 0.009449 0.40868 2.58621
9 4TXJ THM 0.0391 0.40625 2.58621
10 2G30 ALA ALA PHE 0.00007851 0.43537 3.44828
11 5W4W 9WG 0.01823 0.42478 3.44828
12 5F3I 5UJ 0.02535 0.41445 3.44828
13 1VPD TLA 0.008544 0.41431 3.44828
14 1H6H PIB 0.00625 0.40877 3.44828
15 5N87 N66 0.04247 0.40847 3.44828
16 4UWJ 7L5 0.04664 0.42568 5.17241
17 4UWJ MYA 0.04664 0.42568 5.17241
18 1BC5 ACE ASN TRP GLU THR PHE 0.00233 0.41856 5.17241
19 4RT1 C2E 0.007455 0.4256 5.35714
20 3IES M24 0.01035 0.44231 6.03448
21 5ALC TIQ 0.008651 0.44066 6.03448
22 3G5D 1N1 0.04958 0.41836 6.03448
23 5UIU 8CG 0.04169 0.40505 6.03448
24 5JJU AMP 0.01604 0.40428 6.03448
25 1SL3 170 0.02924 0.4034 6.03448
26 4L3L 5FI 0.006856 0.44591 6.89655
27 4DSU BZI 0.002088 0.44313 6.89655
28 2YNE YNE 0.04036 0.43778 6.89655
29 2YNE NHW 0.04036 0.43778 6.89655
30 2YNC YNC 0.0201 0.42772 6.89655
31 5J8O 6GZ 0.01567 0.41065 6.89655
32 3WYJ H78 0.006545 0.47429 7.50988
33 1RYA GDP 0.03298 0.40501 8.62069
34 2WZ5 MET 0.00006924 0.4957 9.48276
35 1NB9 RBF 0.02219 0.42689 9.48276
36 5F6U 5VK 0.00003303 0.47369 11.2069
37 4GYW UDP 0.04392 0.40487 11.2069
38 5KJW 53C 0.0005618 0.45275 12.931
39 5L83 ASP TRP GLU ILE VAL 0.0002735 0.49534 16.0714
40 5J75 6GQ 0.0228 0.40174 16.3793
41 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.0002168 0.50982 21.0526
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