scPDB - 2i4q entry

Protein Data Bank Entry:

PDB ID : 2i4q

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2006-08-22

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:	32.344
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.451	1262.250

% Hydrophobic	% Polar
46.79	53.21
According to VolSite

Ligand :

HET Code:	UA4
Formula:	C25H27F2N5O3
Molecular weight:	483.510 g/mol
DrugBank ID:	-
Buried Surface Area:	61.72 %
Polar Surface area:	116.59 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
24.2679	105.066	129.6

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
C23	CG	GLN- 14	4.32	0	Hydrophobic	false
C26	CB	TYR- 15	4.03	0	Hydrophobic	false
O25	N	TYR- 15	3.32	162	H-Bond (Protein Donor)	false
C10	CG1	VAL- 31	3.76	0	Hydrophobic	false
C24	CG1	VAL- 31	4.43	0	Hydrophobic	false
C26	CG1	VAL- 31	3.67	0	Hydrophobic	false
C23	CG2	VAL- 31	4.38	0	Hydrophobic	false
N6	OD1	ASP- 33	2.76	169.73	H-Bond (Ligand Donor)	false
N6	OD2	ASP- 33	3.48	121.09	H-Bond (Ligand Donor)	false
N8	OD1	ASP- 33	3.46	129.6	H-Bond (Ligand Donor)	false
N8	OD2	ASP- 33	3.09	128.15	H-Bond (Ligand Donor)	false
C12	CB	TYR- 78	4.33	0	Hydrophobic	false
C2	CB	TYR- 78	4.24	0	Hydrophobic	false
C9	CE2	TYR- 78	3.96	0	Hydrophobic	false
N7	OG	SER- 79	3.43	126.08	H-Bond (Ligand Donor)	false
N7	OG1	THR- 80	3.27	135.52	H-Bond (Ligand Donor)	false
F34	CB	THR- 80	3.31	0	Hydrophobic	false
C13	CG	PRO- 113	4.43	0	Hydrophobic	false
C32	CB	PRO- 113	3.8	0	Hydrophobic	false
C28	CB	LEU- 116	4.26	0	Hydrophobic	false
C35	CB	LEU- 116	4.22	0	Hydrophobic	false
F33	CD1	LEU- 116	3.89	0	Hydrophobic	false
C35	CB	ALA- 117	3.68	0	Hydrophobic	false
C23	CE1	PHE- 119	3.88	0	Hydrophobic	false
C35	CE1	PHE- 119	4.03	0	Hydrophobic	false
C10	CG2	VAL- 122	3.45	0	Hydrophobic	false
C26	CZ	TYR- 157	4.35	0	Hydrophobic	false
N8	OD1	ASP- 221	3.25	133.29	H-Bond (Ligand Donor)	false