scPDB - 3vuc entry

Protein Data Bank Entry:

PDB ID : 3vuc

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2012-06-26

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:	50.445
Number of residues:	44
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.376	1066.500

% Hydrophobic	% Polar
44.94	55.06
According to VolSite

Ligand :

HET Code:	HHE
Formula:	C30H46ClN4O4
Molecular weight:	562.164 g/mol
DrugBank ID:	-
Buried Surface Area:	60.74 %
Polar Surface area:	120.75 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	6
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
158.526	235.974	72.2201

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
C27	CG	GLN- 19	4.02	0	Hydrophobic	false
C23	CG1	VAL- 36	3.99	0	Hydrophobic	false
N16	OD1	ASP- 38	2.76	162.31	H-Bond (Ligand Donor)	false
O38	OD2	ASP- 38	2.6	155.47	H-Bond (Ligand Donor)	false
N16	OD1	ASP- 38	2.76	0	Ionic (Ligand Cationic)	false
N16	OD2	ASP- 38	3.63	0	Ionic (Ligand Cationic)	false
C23	CB	ASP- 38	3.88	0	Hydrophobic	false
N12	O	GLY- 40	3.12	158.41	H-Bond (Ligand Donor)	false
C2	CB	SER- 41	3.88	0	Hydrophobic	false
C2	CD2	TYR- 83	4.22	0	Hydrophobic	false
C13	CD2	TYR- 83	3.86	0	Hydrophobic	false
C24	CE1	TYR- 83	4.05	0	Hydrophobic	false
O36	N	SER- 84	3.1	156.51	H-Bond (Protein Donor)	false
O31	OG1	THR- 85	2.88	170.51	H-Bond (Protein Donor)	false
C29	CB	PRO- 118	4.14	0	Hydrophobic	false
CL	CG	PRO- 118	3.64	0	Hydrophobic	false
C24	CE1	PHE- 119	4.12	0	Hydrophobic	false
CL	CE1	PHE- 119	3.53	0	Hydrophobic	false
C28	CB	LEU- 121	4.31	0	Hydrophobic	false
C29	CB	ALA- 122	4.12	0	Hydrophobic	false
CL	CB	ALA- 122	4.4	0	Hydrophobic	false
CL	CZ	PHE- 124	3.7	0	Hydrophobic	false
C23	CG2	VAL- 127	3.98	0	Hydrophobic	false
C24	CG2	VAL- 127	3.8	0	Hydrophobic	false
C8	CG	GLN- 135	4.17	0	Hydrophobic	false
C9	CB	GLN- 135	4.42	0	Hydrophobic	false
C4	CG1	ILE- 137	4.43	0	Hydrophobic	false
C10	CD1	ILE- 137	4.42	0	Hydrophobic	false
C37	CD2	LEU- 224	3.5	0	Hydrophobic	false
N16	OD2	ASP- 226	2.95	156.98	H-Bond (Ligand Donor)	false
N16	OD2	ASP- 226	2.95	0	Ionic (Ligand Cationic)	false
N16	OD1	ASP- 226	3.11	0	Ionic (Ligand Cationic)	false
N16	O	GLY- 228	3.06	166.92	H-Bond (Ligand Donor)	false
N17	O	GLY- 228	3.44	154.74	H-Bond (Ligand Donor)	false
C39	CG2	ILE- 305	3.75	0	Hydrophobic	false
C39	CG2	THR- 309	4.03	0	Hydrophobic	false