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Receptor
PDB id Resolution Class Description Source Keywords
4JKV 2.45 Å NON-ENZYME: OTHER STRUCTURE OF THE HUMAN SMOOTHENED 7TM RECEPTOR IN COMPLEX WI ANTITUMOR AGENT ESCHERICHIA COLI, HOMO SAPIENS HUMAN SMOOTHENED RECEPTOR ANTITUMOR AGENT NOVEL PROTEIN ENGINEERING GPCR NETWORK MEMBRANE PROTEIN PSI-BIOLOGY SGENOMICS GPCR MEMBRANE
Ref.: STRUCTURE OF THE HUMAN SMOOTHENED RECEPTOR BOUND TO ANTITUMOUR AGENT. NATURE V. 497 338 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLC B:602;
A:603;
B:603;
A:602;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
PEG A:607;
B:605;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
1KS A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
512.502 C26 H24 F4 N6 O Cn1c(...
OLA B:604;
A:606;
A:605;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
282.461 C18 H34 O2 CCCCC...
PGE A:608;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
PG4 A:609;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JKV 2.45 Å NON-ENZYME: OTHER STRUCTURE OF THE HUMAN SMOOTHENED 7TM RECEPTOR IN COMPLEX WI ANTITUMOR AGENT ESCHERICHIA COLI, HOMO SAPIENS HUMAN SMOOTHENED RECEPTOR ANTITUMOR AGENT NOVEL PROTEIN ENGINEERING GPCR NETWORK MEMBRANE PROTEIN PSI-BIOLOGY SGENOMICS GPCR MEMBRANE
Ref.: STRUCTURE OF THE HUMAN SMOOTHENED RECEPTOR BOUND TO ANTITUMOUR AGENT. NATURE V. 497 338 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4JKV - 1KS C26 H24 F4 N6 O Cn1c(ccn1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4JKV - 1KS C26 H24 F4 N6 O Cn1c(ccn1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4JKV - 1KS C26 H24 F4 N6 O Cn1c(ccn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1KS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1KS 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JKV; Ligand: 1KS; Similar sites found with APoc: 49
This union binding pocket(no: 1) in the query (biounit: 4jkv.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 6FBA D48 1.14613
3 5FWE OGA 1.31234
4 5LY2 OGA 1.31234
5 2OS2 OGA 1.31234
6 2Q8E OGA 1.42045
7 5YB7 ORN 1.47368
8 1JNQ EGT 1.68421
9 5B0I BOG 1.74927
10 2BP1 FLC 1.89474
11 1Q7E MET 2.33645
12 5YF9 NIO 2.35988
13 3OPT AKG 2.41287
14 2V2G BEZ 2.57511
15 4LHM AZZ 2.73684
16 3HPY MCT 3.23625
17 3RMK BML 3.59477
18 2XIB DFU 3.75276
19 2HZL PYR 3.83562
20 2Y2B AH0 4.27807
21 3IVM ZPR 4.63158
22 3DTU DXC 4.96183
23 5E5U MLT 5.02513
24 4LH7 NMN 5.26316
25 3ZJQ NCA 5.64103
26 1SZ2 BGC 5.72289
27 5UC4 83S 5.90909
28 1DTL BEP 6.21118
29 1IQ7 NAG 6.37681
30 1MID LAP 6.59341
31 1WKM MET 6.77966
32 1T0S BML 6.97674
33 2WQ4 SFU 7.05128
34 5LX9 OLB 7.16612
35 4UCC ZKW 7.29614
36 1Q6I FK5 9.82143
37 1HBK MYR 10.1124
38 1CEB AMH 10.2273
39 1SL6 GAL NDG FUC 10.3261
40 1TO9 HMH 10.7692
41 4F9U PBD 10.8974
42 3G08 FEE 11.1111
43 1N8V BDD 16.0714
44 3W6G FLC 18.9815
45 4OGQ 1O2 19.3548
46 4OGQ 7PH 19.3548
47 4OGQ UMQ 19.3548
48 5Z84 CHD 20.5479
49 5W97 CHD 20.5479
Pocket No.: 2; Query (leader) PDB : 4JKV; Ligand: 1KS; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 4jkv.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4OKD GLC GLC GLC 1.47368
2 3KL3 DHI 2.24439
3 6AZQ C5J 2.29008
4 3IT1 TLA 2.63158
5 3MA0 XYP 3.19489
6 2WCU FUC 3.3557
7 3G4Q MCH 3.42466
8 1J78 OLA 3.49345
9 3X27 TRP 3.58209
10 1GVE CIT 3.66972
11 5LXB 7A9 3.71901
12 5NCJ SIN 5.22388
13 5NCJ HL5 5.22388
14 1PVS 7HP 5.31915
15 3GM5 CIT 9.43396
16 3UXL CFI 12.5326
17 2Y69 CHD 20.2703
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