Receptor
PDB id Resolution Class Description Source Keywords
5B0W 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE 11-CIS ISOMER OF PHARAONIS HALORHOD THE ABSENCE OF HALIDE IONS NATRONOMONAS PHARAONIS DSM 2160 SEVEN TRANS-MEMBRANE HELICES RETINYLIDENE PROTEIN LIGHT-DRCHLORIDE ION PUMP MICROBIAL RHODOPSIN MEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE 11-CIS ISOMER OF PHARAONIS HALORHODOPSIN: STRUCTURAL CONSTRAINTS ON INTERCONVE AMONG DIFFERENT ISOMERIC STATES BIOCHEMISTRY V. 55 4092 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L3P A:304;
F:302;
F:303;
B:302;
G:302;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
885.179 C46 H94 O11 P2 CC(C)...
BNG A:305;
A:306;
B:303;
F:304;
A:307;
G:303;
G:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
306.395 C15 H30 O6 CCCCC...
RET A:301;
E:302;
D:301;
G:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
284.436 C20 H28 O CC1=C...
22B A:302;
Valid;
Atoms found LESS than expected: % Diff = 0.315;
submit data
741.136 C50 H76 O4 CC(=C...
RET RET B:301;
Invalid;
none;
submit data
542.936 n/a C(C=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5B0W 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE 11-CIS ISOMER OF PHARAONIS HALORHOD THE ABSENCE OF HALIDE IONS NATRONOMONAS PHARAONIS DSM 2160 SEVEN TRANS-MEMBRANE HELICES RETINYLIDENE PROTEIN LIGHT-DRCHLORIDE ION PUMP MICROBIAL RHODOPSIN MEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE 11-CIS ISOMER OF PHARAONIS HALORHODOPSIN: STRUCTURAL CONSTRAINTS ON INTERCONVE AMONG DIFFERENT ISOMERIC STATES BIOCHEMISTRY V. 55 4092 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5ETZ - 22B C50 H76 O4 CC(=C/C=C/....
2 5B0W - 22B C50 H76 O4 CC(=C/C=C/....
3 3A7K - 22B C50 H76 O4 CC(=C/C=C/....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5ETZ - 22B C50 H76 O4 CC(=C/C=C/....
2 5B0W - 22B C50 H76 O4 CC(=C/C=C/....
3 3A7K - 22B C50 H76 O4 CC(=C/C=C/....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5ETZ - 22B C50 H76 O4 CC(=C/C=C/....
2 5B0W - 22B C50 H76 O4 CC(=C/C=C/....
3 3A7K - 22B C50 H76 O4 CC(=C/C=C/....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 22B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 22B 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B0W; Ligand: 22B; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 5b0w.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.007358 0.44121 None
2 1FK5 OLA 0.004439 0.41609 None
3 4MGA 27L 0.02156 0.42067 1.56863
4 5UC9 MYR 0.01862 0.41865 1.76991
5 2AJH MET 0.04964 0.40309 2.04082
6 1VPD TLA 0.01542 0.43031 2.06186
7 4OAS 2SW 0.01113 0.41815 2.08333
8 4XCP PLM 0.04362 0.40481 2.35294
9 2YFB SIN 0.01203 0.40151 3.10078
10 2Q1H AS4 0.01584 0.40087 3.2
11 3HP9 CF1 0.0009794 0.49356 3.43643
12 3SQP 3J8 0.03461 0.40985 3.43643
13 3CHT 4NB 0.0229 0.42029 3.78007
14 5VRH OLB 0.03654 0.40787 4.12371
15 2W3L DRO 0.02335 0.42008 4.16667
16 2QJY UQ2 0.03515 0.40908 4.46735
17 1Q1Y BB2 0.01606 0.4104 5.75916
18 1TV5 N8E 0.002152 0.4841 6.18557
19 1M2Z BOG 0.0006759 0.52195 6.61479
20 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.004068 0.44821 6.66667
21 1ZOY UQ1 0.031 0.41559 6.79612
22 1WS1 BB2 0.02175 0.40069 7.69231
23 1U25 IHS 0.04704 0.40722 7.90378
24 4LWU 20U 0.008546 0.42373 8.23529
25 3CYI ATP 0.03081 0.41396 10.9091
26 5FUS DAO 0.02166 0.40756 11.3402
27 1S9D AFB 0.02123 0.41171 17.6829
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