scPDB - 4in4 entry

Protein Data Bank Entry:

PDB ID : 4in4

Resolution :2.590 Å

Experimental Method : X-ray

Deposition Date : 2013-01-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
A	19 %
B	81 %

Ligand binding site composition:

B-Factor:	20.475
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.176	1272.375

% Hydrophobic	% Polar
35.81	64.19
According to VolSite

Ligand :

HET Code:	4ID
Formula:	C21H18F3N3O4S2
Molecular weight:	497.511 g/mol
DrugBank ID:	-
Buried Surface Area:	47.11 %
Polar Surface area:	138.38 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
21.0875	18.2299	35.9242

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
C3	CZ	TYR- 334	3.81	0	Hydrophobic	false
F3	CD2	TYR- 334	4.39	0	Hydrophobic	false
O1	NH1	ARG- 415	3.15	161.58	H-Bond (Protein Donor)	false
C16	CD	ARG- 415	4.22	0	Hydrophobic	false
C21	CB	ALA- 556	4	0	Hydrophobic	false
C20	CB	ALA- 556	3.42	0	Hydrophobic	false
F2	CE2	TYR- 572	3.63	0	Hydrophobic	false
F3	CZ	PHE- 577	3.73	0	Hydrophobic	false
O3	OG	SER- 602	2.7	175.31	H-Bond (Protein Donor)	false