scPDB - 3g70 entry

Protein Data Bank Entry:

PDB ID : 3g70

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-02-09

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:	27.541
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.226	1501.875

% Hydrophobic	% Polar
48.76	51.24
According to VolSite

Ligand :

HET Code:	A5T
Formula:	C33H33Cl3F2N3O2
Molecular weight:	647.990 g/mol
DrugBank ID:	-
Buried Surface Area:	69.89 %
Polar Surface area:	58.18 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	6
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
3.82619	6.18702	1.45023

Binding mode :

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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
C38	CG	GLN- 19	4.18	0	Hydrophobic	false
C31	CG2	VAL- 36	3.98	0	Hydrophobic	false
C30	CG1	VAL- 36	4.16	0	Hydrophobic	false
N27	OD1	ASP- 38	3.24	122.56	H-Bond (Ligand Donor)	false
N27	OD2	ASP- 38	2.8	167.75	H-Bond (Ligand Donor)	false
N27	OD1	ASP- 38	3.24	0	Ionic (Ligand Cationic)	false
N27	OD2	ASP- 38	2.8	0	Ionic (Ligand Cationic)	false
C21	CB	SER- 41	3.76	0	Hydrophobic	false
C17	CB	SER- 41	4.38	0	Hydrophobic	false
CL11	CG	PRO- 47	3.98	0	Hydrophobic	false
F2	CG	PRO- 47	3.64	0	Hydrophobic	false
F2	CB	HIS- 61	4.17	0	Hydrophobic	false
C14	CD1	LEU- 81	3.58	0	Hydrophobic	false
C13	CD1	LEU- 81	3.54	0	Hydrophobic	false
CL11	CG2	VAL- 111	3.63	0	Hydrophobic	false
C2	SD	MET- 114	4.07	0	Hydrophobic	false
CL11	CE	MET- 114	3.66	0	Hydrophobic	false
F2	CE	MET- 114	3.56	0	Hydrophobic	false
CLA	CB	PRO- 118	4.42	0	Hydrophobic	false
CLR3	CG	PRO- 118	3.81	0	Hydrophobic	false
CLR3	CD1	PHE- 119	3.35	0	Hydrophobic	false
C8	CE1	PHE- 119	3.89	0	Hydrophobic	false
F1	CE1	PHE- 119	3.76	0	Hydrophobic	false
C7	CB	PHE- 119	4.41	0	Hydrophobic	false
CLA	CB	ALA- 122	3.85	0	Hydrophobic	false
CLR3	CB	ALA- 122	4.04	0	Hydrophobic	false
C9	CB	ALA- 122	3.67	0	Hydrophobic	false
CLA	CE1	PHE- 124	4.47	0	Hydrophobic	false
CLR3	CZ	PHE- 124	4.13	0	Hydrophobic	false
C31	CZ	PHE- 124	3.62	0	Hydrophobic	false
F1	CE2	PHE- 124	3.37	0	Hydrophobic	false
C9	CE2	PHE- 124	3.45	0	Hydrophobic	false
C17	CG1	VAL- 127	4.13	0	Hydrophobic	false
C15	CG2	VAL- 127	4.06	0	Hydrophobic	false
C8	CG2	VAL- 127	3.74	0	Hydrophobic	false
C31	CG2	VAL- 127	4.09	0	Hydrophobic	false
F1	CG2	VAL- 127	3.38	0	Hydrophobic	false
N27	OD2	ASP- 226	2.8	165.36	H-Bond (Ligand Donor)	false
N27	OD1	ASP- 226	3.17	128.6	H-Bond (Ligand Donor)	false
N27	OD2	ASP- 226	2.8	0	Ionic (Ligand Cationic)	false
N27	OD1	ASP- 226	3.17	0	Ionic (Ligand Cationic)	false
NB	OD2	ASP- 226	3.99	0	Ionic (Ligand Cationic)	false