scPDB - 4ifn entry

Protein Data Bank Entry:

PDB ID : 4ifn

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-12-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.000	4.000	4.000	0.000	4.000	1

List of CHEMBLId :

CHEMBL2381969

Binding Site :

Uniprot Annotation

Name:	Kelch-like ECH-associated protein 1
ID:	KEAP1_HUMAN
AC:	Q14145
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
X	100 %

Ligand binding site composition:

B-Factor:	33.611
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.058	1015.875

% Hydrophobic	% Polar
36.21	63.79
According to VolSite

Ligand :

HET Code:	12O
Formula:	C26H25N2O5
Molecular weight:	445.487 g/mol
DrugBank ID:	-
Buried Surface Area:	51.42 %
Polar Surface area:	97.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	5
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
46.7678	6.01694	14.3446

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
C30	CD2	TYR- 334	3.59	0	Hydrophobic	false
C29	CE2	TYR- 334	3.6	0	Hydrophobic	false
O32	CZ	ARG- 380	3.94	0	Ionic (Protein Cationic)	false
C27	CB	ASN- 382	4.42	0	Hydrophobic	false
O33	ND2	ASN- 414	3.23	140.52	H-Bond (Protein Donor)	false
O32	NH2	ARG- 415	3.36	120.44	H-Bond (Protein Donor)	false
O24	NH2	ARG- 415	2.91	136.83	H-Bond (Protein Donor)	false
C22	CG	ARG- 415	3.78	0	Hydrophobic	false
C19	CD	ARG- 415	3.82	0	Hydrophobic	false
C17	CB	ALA- 556	3.72	0	Hydrophobic	false
C18	CB	ALA- 556	3.67	0	Hydrophobic	false
O10	OG	SER- 602	2.76	158.59	H-Bond (Protein Donor)	false