scPDB - 2aa2 entry

Protein Data Bank Entry:

PDB ID : 2aa2

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:

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:	27.023
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.483	334.125

% Hydrophobic	% Polar
65.66	34.34
According to VolSite

Ligand :

HET Code:	AS4
Formula:	C21H28O5
Molecular weight:	360.444 g/mol
DrugBank ID:	DB04630
Buried Surface Area:	67.95 %
Polar Surface area:	91.67 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
18.7455	70.6877	18.8386

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
C19	CD2	LEU- 766	3.87	0	Hydrophobic	false
C12	CB	LEU- 769	4.4	0	Hydrophobic	false
C5	CB	LEU- 769	3.75	0	Hydrophobic	false
O1	OD1	ASN- 770	2.79	154.98	H-Bond (Ligand Donor)	false
O4	ND2	ASN- 770	3.08	157.82	H-Bond (Protein Donor)	false
C11	CD2	LEU- 772	4.14	0	Hydrophobic	false
C15	CB	ALA- 773	3.64	0	Hydrophobic	false
O2	NE2	GLN- 776	2.95	158.04	H-Bond (Protein Donor)	false
C6	CH2	TRP- 806	4.37	0	Hydrophobic	false
C15	CZ3	TRP- 806	3.94	0	Hydrophobic	false
C6	CE	MET- 807	3.84	0	Hydrophobic	false
C20	CE	MET- 807	4.15	0	Hydrophobic	false
C13	SD	MET- 807	3.95	0	Hydrophobic	false
C2	SD	MET- 807	3.92	0	Hydrophobic	false
C13	CB	SER- 810	4	0	Hydrophobic	false
C15	CB	SER- 810	3.7	0	Hydrophobic	false
C13	CB	SER- 811	4.44	0	Hydrophobic	false
C12	CD2	PHE- 829	4.23	0	Hydrophobic	false
C20	CE	MET- 845	3.7	0	Hydrophobic	false
C17	SD	MET- 845	3.87	0	Hydrophobic	false
C14	SD	MET- 852	3.86	0	Hydrophobic	false
C20	CD2	LEU- 938	4.11	0	Hydrophobic	false
C19	CE2	PHE- 941	4.27	0	Hydrophobic	false
C16	CD2	PHE- 941	3.42	0	Hydrophobic	false
C6	SG	CYS- 942	4.3	0	Hydrophobic	false
C16	CB	CYS- 942	4.4	0	Hydrophobic	false
O4	OG1	THR- 945	2.83	161.2	H-Bond (Ligand Donor)	false
C19	CG1	VAL- 954	4.42	0	Hydrophobic	false