scPDB - 2aa6 entry

Protein Data Bank Entry:

PDB ID : 2aa6

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2005-07-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.410	9.410	9.410	0.000	9.410	1

List of CHEMBLId :

CHEMBL103

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:	14.211
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.374	317.250

% Hydrophobic	% Polar
67.02	32.98
According to VolSite

Ligand :

HET Code:	STR
Formula:	C21H30O2
Molecular weight:	314.462 g/mol
DrugBank ID:	DB00396
Buried Surface Area:	83.75 %
Polar Surface area:	34.14 Å2

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

Mass center Coordinates

X	Y	Z
19.1927	48.9082	15.9663

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
C17	CD2	LEU- 766	4.4	0	Hydrophobic	false
C21	CD2	LEU- 766	4.02	0	Hydrophobic	false
C1	CB	LEU- 769	4.34	0	Hydrophobic	false
C11	CB	LEU- 769	3.73	0	Hydrophobic	false
C2	CD2	LEU- 772	3.96	0	Hydrophobic	false
C11	CB	ALA- 773	4.23	0	Hydrophobic	false
C19	CB	ALA- 773	3.61	0	Hydrophobic	false
C1	CB	ALA- 773	3.93	0	Hydrophobic	false
O3	NE2	GLN- 776	3.41	147.84	H-Bond (Protein Donor)	false
C19	CZ3	TRP- 806	4.19	0	Hydrophobic	false
C8	SD	MET- 807	3.91	0	Hydrophobic	false
C15	CE	MET- 807	4.16	0	Hydrophobic	false
C18	CE	MET- 807	3.82	0	Hydrophobic	false
C19	SD	MET- 807	4.44	0	Hydrophobic	false
C7	SD	MET- 807	3.92	0	Hydrophobic	false
C19	CD1	LEU- 810	3.63	0	Hydrophobic	false
C6	CB	SER- 811	4.21	0	Hydrophobic	false
O3	NH2	ARG- 817	2.8	121.92	H-Bond (Protein Donor)	false
C2	CD2	PHE- 829	4.17	0	Hydrophobic	false
C14	SD	MET- 845	4.08	0	Hydrophobic	false
C15	CE	MET- 845	3.95	0	Hydrophobic	false
C16	SD	MET- 845	3.66	0	Hydrophobic	false
C6	SD	MET- 852	3.8	0	Hydrophobic	false
C7	CD2	LEU- 938	4.41	0	Hydrophobic	false
C15	CD2	LEU- 938	4.08	0	Hydrophobic	false
C16	CD2	PHE- 941	3.48	0	Hydrophobic	false
C18	SG	CYS- 942	3.8	0	Hydrophobic	false
O20	OG1	THR- 945	2.98	154.53	H-Bond (Protein Donor)	false
C21	CG1	VAL- 954	4.24	0	Hydrophobic	false
C21	CZ	PHE- 956	4.42	0	Hydrophobic	false