scPDB - 3wff entry

Protein Data Bank Entry:

PDB ID : 3wff

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2013-07-19

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:	31.528
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.326	259.875

% Hydrophobic	% Polar
66.23	33.77
According to VolSite

Ligand :

HET Code:	WFF
Formula:	C18H11F2NO4
Molecular weight:	343.281 g/mol
DrugBank ID:	-
Buried Surface Area:	82 %
Polar Surface area:	64.63 Å2

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

Mass center Coordinates

X	Y	Z
3.02744	6.0548	58.7362

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
C18	CD2	LEU- 766	3.8	0	Hydrophobic	false
C5	CB	LEU- 769	4.42	0	Hydrophobic	false
F25	CD1	LEU- 769	3.54	0	Hydrophobic	false
N19	OD1	ASN- 770	2.67	172.2	H-Bond (Ligand Donor)	false
O21	ND2	ASN- 770	3.09	167.14	H-Bond (Protein Donor)	false
C17	CB	ALA- 773	3.62	0	Hydrophobic	false
C17	SD	MET- 807	4.49	0	Hydrophobic	false
C2	SD	MET- 807	4.15	0	Hydrophobic	false
C1	CE	MET- 807	3.42	0	Hydrophobic	false
C17	CD1	LEU- 810	4.36	0	Hydrophobic	false
C4	CB	SER- 811	4.39	0	Hydrophobic	false
C11	CD2	LEU- 814	3.9	0	Hydrophobic	false
C4	CD2	LEU- 814	3.57	0	Hydrophobic	false
F24	CD1	LEU- 827	4.42	0	Hydrophobic	false
C12	CE1	PHE- 829	3.47	0	Hydrophobic	false
C18	SD	MET- 845	4.46	0	Hydrophobic	false
F25	SD	MET- 845	3.93	0	Hydrophobic	false
C12	CE	MET- 845	3.75	0	Hydrophobic	false
C3	SD	MET- 845	3.8	0	Hydrophobic	false
C6	SG	CYS- 849	4.16	0	Hydrophobic	false
F24	SG	CYS- 849	4.29	0	Hydrophobic	false
C4	SD	MET- 852	3.83	0	Hydrophobic	false
F24	CB	MET- 852	3.47	0	Hydrophobic	false
C1	CD2	LEU- 938	3.98	0	Hydrophobic	false
C4	CD1	LEU- 938	3.41	0	Hydrophobic	false
C6	CD2	LEU- 938	3.77	0	Hydrophobic	false
C11	CD2	LEU- 938	3.61	0	Hydrophobic	false
C18	CD2	PHE- 941	3.39	0	Hydrophobic	false
C18	CB	CYS- 942	4.43	0	Hydrophobic	false
C10	CB	CYS- 942	3.82	0	Hydrophobic	false
C18	CG2	THR- 945	3.91	0	Hydrophobic	false
O21	OG1	THR- 945	2.62	155.77	H-Bond (Protein Donor)	false
O20	O	HOH- 1118	2.75	150.59	H-Bond (Protein Donor)	false