scPDB - 2fmb entry

Protein Data Bank Entry:

PDB ID : 2fmb

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 1998-07-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Reverse transcriptase
ID:	Q66729_9RETR
AC:	Q66729
Organism:	Equine infectious anemia virus
Reign:	Viruses
TaxID:	11665
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.742
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.640	313.875

% Hydrophobic	% Polar
52.69	47.31
According to VolSite

Ligand :

HET Code:	LP1
Formula:	C45H58N6O7
Molecular weight:	794.978 g/mol
DrugBank ID:	-
Buried Surface Area:	23.91 %
Polar Surface area:	208.81 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	7
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
0.800672	19.9197	0.095569

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
O34	OD2	ASP- 25	2.62	135.15	H-Bond (Ligand Donor)	false
N26	O	GLY- 27	3.13	152.63	H-Bond (Ligand Donor)	false
C25	CB	ALA- 28	3.56	0	Hydrophobic	false
N4	OD2	ASP- 29	3.01	160.3	H-Bond (Ligand Donor)	false
O18	N	ASP- 29	2.73	172.33	H-Bond (Protein Donor)	false
C25	CG2	VAL- 32	4.17	0	Hydrophobic	false
O3	N	GLY- 54	2.91	156.17	H-Bond (Protein Donor)	false
N19	O	GLY- 54	3.02	156.43	H-Bond (Ligand Donor)	false
C31	CG2	VAL- 56	4.29	0	Hydrophobic	false
C40	CG2	VAL- 56	4.49	0	Hydrophobic	false
C49	CG	PRO- 86	3.72	0	Hydrophobic	false
C53	CG	PRO- 86	3.31	0	Hydrophobic	false
C24	CD1	ILE- 89	3.55	0	Hydrophobic	false
C55	CD1	ILE- 89	4.32	0	Hydrophobic	false