scPDB - 3g6z entry

Protein Data Bank Entry:

PDB ID : 3g6z

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
B	100 %

Ligand binding site composition:

B-Factor:	29.707
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.339	1454.625

% Hydrophobic	% Polar
49.65	50.35
According to VolSite

Ligand :

HET Code:	A7T
Formula:	C35H40Cl2N3O3
Molecular weight:	621.616 g/mol
DrugBank ID:	-
Buried Surface Area:	67.11 %
Polar Surface area:	67.41 Å2

Number of
H-Bond Acceptors:	4
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
4.45749	7.30428	0.840674

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
C42	CG	GLN- 19	3.92	0	Hydrophobic	false
C35	CG1	VAL- 36	3.72	0	Hydrophobic	false
C35	CB	ASP- 38	4.3	0	Hydrophobic	false
N28	OD2	ASP- 38	3.09	147.48	H-Bond (Ligand Donor)	false
N28	OD1	ASP- 38	3.09	139.71	H-Bond (Ligand Donor)	false
N28	OD2	ASP- 38	3.09	0	Ionic (Ligand Cationic)	false
N28	OD1	ASP- 38	3.09	0	Ionic (Ligand Cationic)	false
C22	CB	SER- 41	4.06	0	Hydrophobic	false
C18	CB	SER- 41	4.46	0	Hydrophobic	false
C12	CD2	TRP- 45	3.96	0	Hydrophobic	false
C8	CB	TRP- 45	3.88	0	Hydrophobic	false
CL1	CB	TRP- 45	3.98	0	Hydrophobic	false
C4	CG	PRO- 47	4.12	0	Hydrophobic	false
CL1	CG	PRO- 47	4.24	0	Hydrophobic	false
C12	CD2	LEU- 81	4.02	0	Hydrophobic	false
C14	CD2	LEU- 81	3.4	0	Hydrophobic	false
C16	CD2	LEU- 81	3.7	0	Hydrophobic	false
C8	CG2	VAL- 88	4.16	0	Hydrophobic	false
CL1	CG2	VAL- 111	3.44	0	Hydrophobic	false
C2	SD	MET- 114	3.92	0	Hydrophobic	false
C43	CB	PRO- 118	4.22	0	Hydrophobic	false
C40	CG	PRO- 118	3.79	0	Hydrophobic	false
C40	CD1	PHE- 119	4.12	0	Hydrophobic	false
C8	CE1	PHE- 119	4.45	0	Hydrophobic	false
CL9	CE1	PHE- 119	3.6	0	Hydrophobic	false
C43	CB	LEU- 121	4.5	0	Hydrophobic	false
C43	CB	ALA- 122	4.32	0	Hydrophobic	false
C40	CB	ALA- 122	4.42	0	Hydrophobic	false
C10	CB	ALA- 122	4.17	0	Hydrophobic	false
C11	CB	ALA- 122	3.86	0	Hydrophobic	false
C40	CZ	PHE- 124	4.09	0	Hydrophobic	false
C34	CZ	PHE- 124	3.75	0	Hydrophobic	false
CL9	CE2	PHE- 124	3.89	0	Hydrophobic	false
C18	CG1	VAL- 127	4.46	0	Hydrophobic	false
C16	CG2	VAL- 127	4.39	0	Hydrophobic	false
CL9	CG2	VAL- 127	3.27	0	Hydrophobic	false
C34	CG2	VAL- 127	3.63	0	Hydrophobic	false
C6	CG2	VAL- 127	3.87	0	Hydrophobic	false
N28	OD2	ASP- 226	2.91	167.03	H-Bond (Ligand Donor)	false
N28	OD1	ASP- 226	3.24	133.13	H-Bond (Ligand Donor)	false
N28	OD2	ASP- 226	2.91	0	Ionic (Ligand Cationic)	false
N28	OD1	ASP- 226	3.24	0	Ionic (Ligand Cationic)	false
N33	OD2	ASP- 226	3.83	0	Ionic (Ligand Cationic)	false