scPDB - 2iej entry

Protein Data Bank Entry:

PDB ID : 2iej

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2006-09-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein farnesyltransferase subunit beta
ID:	FNTB_HUMAN
AC:	P49356
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.5.1.58

Chains:

Chain Name:	Percentage of Residues within binding site
A	18 %
B	82 %

Ligand binding site composition:

B-Factor:	18.622
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.097	587.250

% Hydrophobic	% Polar
52.87	47.13
According to VolSite

Ligand :

HET Code:	S48
Formula:	C27H30N6O4S
Molecular weight:	534.630 g/mol
DrugBank ID:	-
Buried Surface Area:	44.57 %
Polar Surface area:	110.94 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
16.7159	135.5	-0.576605

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
CAB	CD1	TYR- 166	3.71	0	Hydrophobic	false
CAG	CD1	LEU- 596	3.44	0	Hydrophobic	false
CAA	CH2	TRP- 602	3.44	0	Hydrophobic	false
CAH	CD2	LEU- 603	4.16	0	Hydrophobic	false
CAA	CZ2	TRP- 606	4.38	0	Hydrophobic	false
CAS	CH2	TRP- 606	4.16	0	Hydrophobic	false
CAA	CZ2	TRP- 803	3.76	0	Hydrophobic	false
CAI	CB	ASP- 859	3.47	0	Hydrophobic	false
CAH	CB	PHE- 860	4.17	0	Hydrophobic	false
CA	CE1	TYR- 861	3.64	0	Hydrophobic	false
CAA	CE1	TYR- 861	3.95	0	Hydrophobic	false
CAV	CZ	TYR- 861	4.4	0	Hydrophobic	false
CAS	CD1	TYR- 861	3.88	0	Hydrophobic	false
CAQ	CB	TYR- 861	3.58	0	Hydrophobic	false
CAJ	CB	TYR- 861	3.66	0	Hydrophobic	false
CAA	CE1	TYR- 865	4.04	0	Hydrophobic	false
NAW	ZN	ZN- 939	2.15	0	Metal Acceptor	false
DuAr	ZN	ZN- 939	3.28	86.79	Pi/Cation	false