scPDB - 2ea1 entry

Protein Data Bank Entry:

PDB ID : 2ea1

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-01-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ribonuclease I
ID:	RNI_ECOLI
AC:	P21338
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.1.27.6

Chains:

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

Ligand binding site composition:

B-Factor:	20.268
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.721	391.500

% Hydrophobic	% Polar
53.45	46.55
According to VolSite

Ligand :

HET Code:	GPG
Formula:	C20H24N10O12P
Molecular weight:	627.438 g/mol
DrugBank ID:	-
Buried Surface Area:	31.33 %
Polar Surface area:	338.38 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	8
Rings:	6
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
13.9412	16.857	22.8387

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
C1E	CZ3	TRP- 58	3.73	0	Hydrophobic	false
C4E	CZ3	TRP- 58	3.35	0	Hydrophobic	false
C3E	CE3	TRP- 58	4.09	0	Hydrophobic	false
C3E	CG	MET- 76	3.57	0	Hydrophobic	false
C2E	CB	MET- 76	3.51	0	Hydrophobic	false
C5E	CE	MET- 76	4.06	0	Hydrophobic	false
O2E	O	MET- 76	3.12	145.84	H-Bond (Ligand Donor)	false
O6B	OH	TYR- 128	3.18	127.95	H-Bond (Protein Donor)	false
N1B	OH	TYR- 128	3.29	161.28	H-Bond (Protein Donor)	false
N2B	OE2	GLU- 129	2.65	120.45	H-Bond (Ligand Donor)	false
O3D	NZ	LYS- 194	3.27	128.27	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 194	3.19	150.09	H-Bond (Protein Donor)	false
O1P	NZ	LYS- 194	2.73	0	Ionic (Protein Cationic)	false
O5E	NE2	GLN- 208	2.64	149.2	H-Bond (Protein Donor)	false