scPDB - 4lng entry

Protein Data Bank Entry:

PDB ID : 4lng

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2013-07-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CaaX farnesyltransferase beta subunit Ram1
ID:	Q4WPS9_ASPFU
AC:	Q4WPS9
Organism:	Neosartorya fumigata
Reign:	Eukaryota
TaxID:	330879
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	8 %
B	92 %

Ligand binding site composition:

B-Factor:	15.923
Number of residues:	24
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	ZN K

Cavity properties

Ligandability	Volume (Å3)
0.940	394.875

% Hydrophobic	% Polar
49.57	50.43
According to VolSite

Ligand :

HET Code:	JAN
Formula:	C27H23Cl2N4O
Molecular weight:	490.404 g/mol
DrugBank ID:	DB04960
Buried Surface Area:	49.42 %
Polar Surface area:	65.77 Å2

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

Mass center Coordinates

X	Y	Z
24.2413	-2.82068	1.99824

Binding mode :

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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
C26	CB	SER- 150	3.95	0	Hydrophobic	false
CL2	CE2	TRP- 153	4.21	0	Hydrophobic	false
CL2	CZ2	TRP- 157	3.87	0	Hydrophobic	false
C23	CH2	TRP- 157	3.45	0	Hydrophobic	false
C18	CB	ASP- 430	3.89	0	Hydrophobic	false
CL2	CE1	TYR- 432	3.81	0	Hydrophobic	false
N2	ZN	ZN- 601	2.21	0	Metal Acceptor	false
DuAr	ZN	ZN- 601	3.29	86.56	Pi/Cation	false