Receptor
PDB id Resolution Class Description Source Keywords
2PSJ 1.8 Å EC: 1.13.12.5 CRYSTAL STRUCTURES OF THE LUCIFERASE AND GREEN FLUORESCENT P FROM RENILLA RENIFORMIS RENILLA RENIFORMIS ALPHA/BETA-HYDROLASE LUCIFERASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE LUCIFERASE AND GREEN FLUO PROTEIN FROM RENILLA RENIFORMIS. J.MOL.BIOL. V. 374 1017 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CEI A:501;
B:502;
Valid;
Valid;
none;
none;
Ki ~ 20 nM
411.453 C25 H21 N3 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PSJ 1.8 Å EC: 1.13.12.5 CRYSTAL STRUCTURES OF THE LUCIFERASE AND GREEN FLUORESCENT P FROM RENILLA RENIFORMIS RENILLA RENIFORMIS ALPHA/BETA-HYDROLASE LUCIFERASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE LUCIFERASE AND GREEN FLUO PROTEIN FROM RENILLA RENIFORMIS. J.MOL.BIOL. V. 374 1017 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PSJ Ki ~ 20 nM CEI C25 H21 N3 O3 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PSJ Ki ~ 20 nM CEI C25 H21 N3 O3 c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
2 4C6H - HE2 C6 H14 O CCCCCCO
3 2PSJ Ki ~ 20 nM CEI C25 H21 N3 O3 c1ccc(cc1)....
4 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
5 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
6 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
7 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
8 1K63 - BRP C3 H5 Br O C=C(CO)Br
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CEI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CEI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PSJ; Ligand: CEI; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 2psj.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G4G D71 0.02474 0.40077 1.5674
2 3T03 3T0 0.01784 0.40427 1.76056
3 5MW4 5JU 0.01367 0.43967 1.88088
4 2HHP FLC 0.03213 0.42022 1.88088
5 5DEY 59T 0.0143 0.4462 2.6936
6 3TDC 0EU 0.001606 0.50354 2.82132
7 4OYA 1VE 0.03968 0.42768 2.82132
8 3P3G 3P3 0.0146 0.42486 3
9 3P3G UKW 0.0146 0.42486 3
10 2WDA L42 0.004952 0.42669 4.07523
11 5L2J 6UL 0.02902 0.43614 4.08163
12 3NV6 CAM 0.01483 0.41002 4.38871
13 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.01766 0.42299 5.05051
14 1YOK P6L 0.03823 0.41033 5.46875
15 4Y2H SAH 0.0375 0.41457 6.89655
16 4Y2H 49K 0.04125 0.41226 6.89655
17 4OMJ 2TX 0.02297 0.41806 10.0719
18 1M2Z BOG 0.01951 0.4208 12.0623
19 4ZOM 4Q3 0.03307 0.41574 18.2222
Pocket No.: 2; Query (leader) PDB : 2PSJ; Ligand: CEI; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 2psj.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FSM 2NC 0.04579 0.40502 1.47783
2 4F4P 0SB 0.03156 0.43028 5.12821
3 4YZC STU 0.04826 0.40476 5.64263
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