scPDB - 1mvc entry

Protein Data Bank Entry:

PDB ID : 1mvc

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2002-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Retinoic acid receptor RXR-alpha
ID:	RXRA_HUMAN
AC:	P19793
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:	19.533
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.091	442.125

% Hydrophobic	% Polar
80.15	19.85
According to VolSite

Ligand :

HET Code:	BM6
Formula:	C24H27O4
Molecular weight:	379.469 g/mol
DrugBank ID:	-
Buried Surface Area:	76.84 %
Polar Surface area:	58.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
50.6441	35.8796	24.8977

Binding mode :

What is Poseview ?

2D View
3D View

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
C24	CG2	VAL- 265	4.05	0	Hydrophobic	false
C21	CG2	ILE- 268	4.27	0	Hydrophobic	false
C24	CG2	ILE- 268	4.1	0	Hydrophobic	false
C4	CG2	ILE- 268	3.6	0	Hydrophobic	false
C11	CG2	ILE- 268	3.71	0	Hydrophobic	false
C3	CB	ALA- 271	4.28	0	Hydrophobic	false
C8	CB	ALA- 272	4.15	0	Hydrophobic	false
C10	CB	ALA- 272	4.46	0	Hydrophobic	false
C19	CB	ALA- 272	4.45	0	Hydrophobic	false
C6	CB	ALA- 272	3.78	0	Hydrophobic	false
C7	CG	GLN- 275	4.28	0	Hydrophobic	false
C19	CZ3	TRP- 305	3.81	0	Hydrophobic	false
C19	CD1	LEU- 309	4.25	0	Hydrophobic	false
C20	CB	LEU- 309	4.3	0	Hydrophobic	false
C6	CB	LEU- 309	3.65	0	Hydrophobic	false
C20	CG1	ILE- 310	3.55	0	Hydrophobic	false
C2	CB	PHE- 313	4.16	0	Hydrophobic	false
C8	CE2	PHE- 313	4.06	0	Hydrophobic	false
C21	CZ	PHE- 313	3.86	0	Hydrophobic	false
C22	CZ	PHE- 313	4.21	0	Hydrophobic	false
O1	NH1	ARG- 316	3.39	144.33	H-Bond (Protein Donor)	false
O2	NH1	ARG- 316	3.08	154.59	H-Bond (Protein Donor)	false
O2	NH2	ARG- 316	3.25	144.73	H-Bond (Protein Donor)	false
O2	CZ	ARG- 316	3.62	0	Ionic (Protein Cationic)	false
C21	CD1	ILE- 324	3.98	0	Hydrophobic	false
C3	CD2	LEU- 326	3.92	0	Hydrophobic	false
O1	N	ALA- 327	2.88	155.27	H-Bond (Protein Donor)	false
C17	CB	VAL- 342	4.18	0	Hydrophobic	false
C22	CG1	ILE- 345	4.35	0	Hydrophobic	false
C17	CG2	ILE- 345	3.69	0	Hydrophobic	false
C16	CD1	PHE- 346	4.33	0	Hydrophobic	false
C21	CD1	PHE- 346	4.13	0	Hydrophobic	false
C22	CG2	VAL- 349	3.89	0	Hydrophobic	false
C23	SG	CYS- 432	4.19	0	Hydrophobic	false
C20	SG	CYS- 432	3.57	0	Hydrophobic	false
C9	SG	CYS- 432	3.77	0	Hydrophobic	false
C23	CB	HIS- 435	3.48	0	Hydrophobic	false
C19	CD1	LEU- 436	4.31	0	Hydrophobic	false
C11	CD2	LEU- 436	3.97	0	Hydrophobic	false
C24	CE1	PHE- 439	3.77	0	Hydrophobic	false