scPDB - 1n95 entry

Protein Data Bank Entry:

PDB ID : 1n95

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2002-11-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Protein farnesyltransferase subunit beta
ID:	FNTA_RAT	FNTB_RAT
AC:	Q04631	Q02293
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/	2.5.1.58

Chains:

Chain Name:	Percentage of Residues within binding site
A	29 %
B	71 %

Ligand binding site composition:

B-Factor:	27.189
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.721	1053.000

% Hydrophobic	% Polar
38.78	61.22
According to VolSite

Ligand :

HET Code:	HFP
Formula:	C15H31O4P
Molecular weight:	306.378 g/mol
DrugBank ID:	DB07895
Buried Surface Area:	55.21 %
Polar Surface area:	93.23 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
55.5554	45.3019	1.0301

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
C14	CZ2	TRP- 102	3.99	0	Hydrophobic	false
C15	CH2	TRP- 102	4.45	0	Hydrophobic	false
O1P	NZ	LYS- 164	3.08	160.15	H-Bond (Protein Donor)	false
O1P	NZ	LYS- 164	3.08	0	Ionic (Protein Cationic)	false
C5	CZ	TYR- 166	4.1	0	Hydrophobic	false
C1	CB	TYR- 200	4.18	0	Hydrophobic	false
C4	CD2	TYR- 200	3.49	0	Hydrophobic	false
C11	CD	ARG- 202	4.22	0	Hydrophobic	false
C14	CD	ARG- 202	3.77	0	Hydrophobic	false
C15	CD2	TYR- 205	3.62	0	Hydrophobic	false
O2P	NE2	HIS- 248	2.91	150.22	H-Bond (Protein Donor)	false
C4	CE1	TYR- 251	3.69	0	Hydrophobic	false
C5	CZ	TYR- 251	3.95	0	Hydrophobic	false
C15	SG	CYS- 254	3.86	0	Hydrophobic	false
O1P	NH2	ARG- 291	3.44	132.21	H-Bond (Protein Donor)	false
O2P	NH2	ARG- 291	3.27	150.21	H-Bond (Protein Donor)	false
O2P	CZ	ARG- 291	3.9	0	Ionic (Protein Cationic)	false
C9	CE2	TRP- 303	4.17	0	Hydrophobic	false
C10	CE2	TRP- 303	3.98	0	Hydrophobic	false
C11	CZ2	TRP- 303	4.15	0	Hydrophobic	false
C15	CH2	TRP- 303	3.92	0	Hydrophobic	false