scPDB - 3oqf entry

Protein Data Bank Entry:

PDB ID : 3oqf

Resolution :2.780 Å

Experimental Method : X-ray

Deposition Date : 2010-09-03

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:	38.167
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.482	1198.125

% Hydrophobic	% Polar
47.04	52.96
According to VolSite

Ligand :

HET Code:	S51
Formula:	C26H26N3O
Molecular weight:	396.504 g/mol
DrugBank ID:	-
Buried Surface Area:	63.29 %
Polar Surface area:	41.85 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-9.90493	-23.8888	-0.4004

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
C2	CG	GLN- 13	3.76	0	Hydrophobic	false
C32	CG1	VAL- 30	4.08	0	Hydrophobic	false
N44	OD1	ASP- 32	3.25	128.48	H-Bond (Ligand Donor)	false
N44	OD2	ASP- 32	3.16	145.93	H-Bond (Ligand Donor)	false
N44	OD1	ASP- 32	3.25	0	Ionic (Ligand Cationic)	false
N44	OD2	ASP- 32	3.16	0	Ionic (Ligand Cationic)	false
C31	CB	ASP- 32	4.19	0	Hydrophobic	false
C29	CB	TYR- 75	4.33	0	Hydrophobic	false
O41	N	THR- 77	3.38	143.01	H-Bond (Protein Donor)	false
C60	CB	THR- 77	4.41	0	Hydrophobic	false
C14	CG2	THR- 77	3.41	0	Hydrophobic	false
C6	CB	PRO- 111	3.7	0	Hydrophobic	false
C1	CB	LEU- 114	4.17	0	Hydrophobic	false
C31	CG2	VAL- 120	3.65	0	Hydrophobic	false
N44	OD2	ASP- 215	3.3	138.84	H-Bond (Ligand Donor)	false
N44	OD2	ASP- 215	3.3	0	Ionic (Ligand Cationic)	false
N44	OD1	ASP- 215	3.59	0	Ionic (Ligand Cationic)	false
C19	CB	ALA- 218	4.16	0	Hydrophobic	false
C18	CB	SER- 219	3.73	0	Hydrophobic	false
C20	CE	MET- 289	3.54	0	Hydrophobic	false