scPDB - 2iko entry

Protein Data Bank Entry:

PDB ID : 2iko

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-10-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Renin
ID:	RENI_HUMAN
AC:	P00797
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.23.15

Chains:

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

Ligand binding site composition:

B-Factor:	34.279
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.399	1262.250

% Hydrophobic	% Polar
44.12	55.88
According to VolSite

Ligand :

HET Code:	7IG
Formula:	C19H19F2N5
Molecular weight:	355.384 g/mol
DrugBank ID:	DB07244
Buried Surface Area:	56.65 %
Polar Surface area:	89.85 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-12.7989	25.2179	-36.6242

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
C6	CG1	VAL- 31	3.75	0	Hydrophobic	false
N2	OD1	ASP- 33	2.7	168.79	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 33	3.49	132.3	H-Bond (Ligand Donor)	false
N4	OD1	ASP- 33	3.45	128.13	H-Bond (Ligand Donor)	false
N4	OD2	ASP- 33	3.05	145.73	H-Bond (Ligand Donor)	false
C6	CB	ASP- 33	4.44	0	Hydrophobic	false
C5	CE2	TYR- 78	3.81	0	Hydrophobic	false
C10	CB	TYR- 78	3.82	0	Hydrophobic	false
N3	OG	SER- 79	3.08	136.26	H-Bond (Ligand Donor)	false
N3	OG1	THR- 80	3.01	155.85	H-Bond (Ligand Donor)	false
F2	CB	THR- 80	3.39	0	Hydrophobic	false
C19	CB	PRO- 113	4	0	Hydrophobic	false
C11	CG	PRO- 113	4.12	0	Hydrophobic	false
C16	CB	PRO- 113	3.6	0	Hydrophobic	false
F1	CB	LEU- 116	3.46	0	Hydrophobic	false
C19	CB	ALA- 117	4.04	0	Hydrophobic	false
C6	CZ	PHE- 119	4.41	0	Hydrophobic	false
C19	CZ	PHE- 119	4.22	0	Hydrophobic	false
C6	CG2	VAL- 122	3.63	0	Hydrophobic	false
N4	OD1	ASP- 221	2.96	135.57	H-Bond (Ligand Donor)	false