scPDB - 4ejh entry

Protein Data Bank Entry:

PDB ID : 4ejh

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2012-04-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 2A13
ID:	CP2AD_HUMAN
AC:	Q16696
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.14.1

Chains:

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

Ligand binding site composition:

B-Factor:	29.472
Number of residues:	23
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.706	1080.000

% Hydrophobic	% Polar
63.44	36.56
According to VolSite

Ligand :

HET Code:	0QA
Formula:	C10H13N3O2
Molecular weight:	207.229 g/mol
DrugBank ID:	-
Buried Surface Area:	80.74 %
Polar Surface area:	62.63 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
37.3566	14.3167	61.5332

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
C2	CE2	PHE- 107	3.37	0	Hydrophobic	false
C7	CZ	PHE- 118	4.1	0	Hydrophobic	false
N1	ND2	ASN- 297	3.24	167.56	H-Bond (Protein Donor)	false
C2	CB	PHE- 300	4.18	0	Hydrophobic	false
C10	CB	ALA- 301	3.68	0	Hydrophobic	false
C8	CD1	LEU- 366	3.54	0	Hydrophobic	false
C9	CD2	LEU- 370	4.4	0	Hydrophobic	false
C7	CD2	LEU- 370	4.35	0	Hydrophobic	false
C10	SG	CYS- 439	4.42	0	Hydrophobic	false
C7	CZ	PHE- 480	3.46	0	Hydrophobic	false