scPDB - 2ab2 entry

Protein Data Bank Entry:

PDB ID : 2ab2

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2005-07-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.630	8.630	8.630	0.000	8.630	1

List of CHEMBLId :

CHEMBL1393

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:	12.859
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.650	351.000

% Hydrophobic	% Polar
73.08	26.92
According to VolSite

Ligand :

HET Code:	SNL
Formula:	C24H32O4S
Molecular weight:	416.573 g/mol
DrugBank ID:	DB00421
Buried Surface Area:	86.47 %
Polar Surface area:	85.74 Å2

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

Mass center Coordinates

X	Y	Z
1.93597	-4.16883	15.6569

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
C13	CD2	LEU- 766	3.52	0	Hydrophobic	false
C17	CD1	LEU- 769	3.42	0	Hydrophobic	false
C4	CB	LEU- 769	3.93	0	Hydrophobic	false
C12	CD2	LEU- 772	3.99	0	Hydrophobic	false
C3	CB	ALA- 773	4.06	0	Hydrophobic	false
C12	CB	ALA- 773	4.48	0	Hydrophobic	false
C11	CB	ALA- 773	3.68	0	Hydrophobic	false
C10	CH2	TRP- 806	4.21	0	Hydrophobic	false
C11	CZ3	TRP- 806	4.45	0	Hydrophobic	false
C7	CE	MET- 807	4.23	0	Hydrophobic	false
C10	CE	MET- 807	3.68	0	Hydrophobic	false
C23	SD	MET- 807	3.94	0	Hydrophobic	false
C22	SD	MET- 807	3.91	0	Hydrophobic	false
C11	CD1	LEU- 810	3.53	0	Hydrophobic	false
C21	CB	SER- 811	4.29	0	Hydrophobic	false
O60	NH2	ARG- 817	2.76	122.92	H-Bond (Protein Donor)	false
C12	CD2	PHE- 829	4.28	0	Hydrophobic	false
C17	CE2	PHE- 829	3.38	0	Hydrophobic	false
S61	CE2	PHE- 829	4.26	0	Hydrophobic	false
C6	SD	MET- 845	4.31	0	Hydrophobic	false
C7	CE	MET- 845	3.99	0	Hydrophobic	false
C13	SD	MET- 845	3.65	0	Hydrophobic	false
C17	CE	MET- 845	3.21	0	Hydrophobic	false
S61	CE	MET- 845	3.58	0	Hydrophobic	false
C8	SD	MET- 845	4.12	0	Hydrophobic	false
C17	SG	CYS- 849	3.92	0	Hydrophobic	false
C17	CE	MET- 852	3.61	0	Hydrophobic	false
S61	SD	MET- 852	3.29	0	Hydrophobic	false
C22	SD	MET- 852	4.05	0	Hydrophobic	false
C7	CD2	LEU- 938	4	0	Hydrophobic	false
S61	CD2	LEU- 938	4.09	0	Hydrophobic	false
C8	CD2	PHE- 941	3.58	0	Hydrophobic	false
C13	CE2	PHE- 941	3.91	0	Hydrophobic	false
C10	SG	CYS- 942	3.8	0	Hydrophobic	false
C8	CB	CYS- 942	4.16	0	Hydrophobic	false