scPDB - 2a3i entry

Protein Data Bank Entry:

PDB ID : 2a3i

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2005-06-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mineralocorticoid receptor
ID:	MCR_HUMAN
AC:	P08235
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:	26.255
Number of residues:	40
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.455	330.750

% Hydrophobic	% Polar
67.35	32.65
According to VolSite

Ligand :

HET Code:	C0R
Formula:	C21H30O4
Molecular weight:	346.460 g/mol
DrugBank ID:	DB04652
Buried Surface Area:	85.09 %
Polar Surface area:	74.6 Å2

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

Mass center Coordinates

X	Y	Z
22.1251	75.0043	15.6902

Binding mode :

What is Poseview ?

2D View
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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
C21	CD2	LEU- 766	3.81	0	Hydrophobic	false
C11	CB	LEU- 769	3.84	0	Hydrophobic	false
O2	OD1	ASN- 770	3.01	155.02	H-Bond (Ligand Donor)	false
O4	ND2	ASN- 770	2.95	163.68	H-Bond (Protein Donor)	false
C11	CB	ALA- 773	4.41	0	Hydrophobic	false
C19	CB	ALA- 773	3.51	0	Hydrophobic	false
O1	NE2	GLN- 776	3.05	158.06	H-Bond (Protein Donor)	false
C19	CZ3	TRP- 806	3.97	0	Hydrophobic	false
C8	SD	MET- 807	3.91	0	Hydrophobic	false
C15	CE	MET- 807	3.94	0	Hydrophobic	false
C18	CE	MET- 807	3.82	0	Hydrophobic	false
C7	SD	MET- 807	3.79	0	Hydrophobic	false
C6	CB	SER- 810	3.96	0	Hydrophobic	false
C19	CB	SER- 810	3.6	0	Hydrophobic	false
C16	SD	MET- 845	3.63	0	Hydrophobic	false
C16	CD1	LEU- 848	4.45	0	Hydrophobic	false
C7	SD	MET- 852	3.75	0	Hydrophobic	false
C15	CD2	LEU- 938	3.86	0	Hydrophobic	false
C21	CE1	PHE- 941	4.2	0	Hydrophobic	false
C16	CD1	PHE- 941	3.55	0	Hydrophobic	false
C18	SG	CYS- 942	4	0	Hydrophobic	false
C21	CB	THR- 945	4.42	0	Hydrophobic	false
O4	OG1	THR- 945	2.87	156.6	H-Bond (Ligand Donor)	false
C21	CG1	VAL- 954	4.38	0	Hydrophobic	false