scPDB - 1fcy entry

Protein Data Bank Entry:

PDB ID : 1fcy

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2000-07-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.520	8.520	8.520	0.000	8.520	1

List of CHEMBLId :

CHEMBL309282

Binding Site :

Uniprot Annotation

Name:	Retinoic acid receptor gamma
ID:	RARG_HUMAN
AC:	P13631
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	20.362
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.940	482.625

% Hydrophobic	% Polar
77.62	22.38
According to VolSite

Ligand :

HET Code:	564
Formula:	C26H25O3
Molecular weight:	385.475 g/mol
DrugBank ID:	DB02741
Buried Surface Area:	83.79 %
Polar Surface area:	57.2 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
40.1167	15.3708	84.2049

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C25	CH2	TRP- 227	3.74	0	Hydrophobic	false
C23	CE2	PHE- 230	4.04	0	Hydrophobic	false
C11	CB	LEU- 233	4.32	0	Hydrophobic	false
C9	CB	ALA- 234	3.73	0	Hydrophobic	false
C22	CB	ALA- 234	4.16	0	Hydrophobic	false
C2	CB	CYS- 237	3.85	0	Hydrophobic	false
C3	SG	CYS- 237	3.66	0	Hydrophobic	false
C22	CD1	LEU- 268	4.05	0	Hydrophobic	false
C22	CD1	LEU- 271	4.06	0	Hydrophobic	false
C5	CD2	LEU- 271	3.84	0	Hydrophobic	false
C6	CB	LEU- 271	3.66	0	Hydrophobic	false
C24	CE	MET- 272	3.29	0	Hydrophobic	false
C14	CE	MET- 272	4.4	0	Hydrophobic	false
C4	CB	ARG- 274	4.04	0	Hydrophobic	false
C3	CD1	ILE- 275	4.27	0	Hydrophobic	false
C4	CB	ILE- 275	3.56	0	Hydrophobic	false
C11	CD2	PHE- 288	3.35	0	Hydrophobic	false
O2	N	SER- 289	2.89	161.06	H-Bond (Protein Donor)	false
C23	CG	PHE- 304	4.12	0	Hydrophobic	false
C24	CE2	PHE- 304	4.06	0	Hydrophobic	false
C24	CD2	LEU- 307	4.09	0	Hydrophobic	false
C17	CG	ARG- 396	4.2	0	Hydrophobic	false
C26	CB	ALA- 397	4.09	0	Hydrophobic	false
C18	CB	ALA- 397	4.09	0	Hydrophobic	false
C18	CD2	LEU- 400	3.66	0	Hydrophobic	false
C18	CE	MET- 408	4.46	0	Hydrophobic	false
C25	SD	MET- 408	4.1	0	Hydrophobic	false
C25	CG2	ILE- 412	3.82	0	Hydrophobic	false
C26	CG2	ILE- 412	4.01	0	Hydrophobic	false
C26	CE	MET- 415	3.96	0	Hydrophobic	false
C21	CE	MET- 415	4.29	0	Hydrophobic	false
C26	CD2	LEU- 416	3.92	0	Hydrophobic	false