scPDB - 1r1j entry

Protein Data Bank Entry:

PDB ID : 1r1j

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2003-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Neprilysin
ID:	NEP_HUMAN
AC:	P08473
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	24.892
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.035	614.250

% Hydrophobic	% Polar
41.21	58.79
According to VolSite

Ligand :

HET Code:	OIR
Formula:	C21H23N2O4S
Molecular weight:	399.483 g/mol
DrugBank ID:	DB02558
Buried Surface Area:	63.38 %
Polar Surface area:	137.13 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
29.2912	42.9066	33.3401

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
C19	CZ	PHE- 106	3.48	0	Hydrophobic	false
N13	OD1	ASN- 542	3.26	138.3	H-Bond (Ligand Donor)	false
O16	ND2	ASN- 542	3.37	159.22	H-Bond (Protein Donor)	false
N9	O	ALA- 543	3.33	156.75	H-Bond (Ligand Donor)	false
C21	CD1	PHE- 544	3.82	0	Hydrophobic	false
C24	CE1	PHE- 544	3.4	0	Hydrophobic	false
C4	CD1	ILE- 558	4.28	0	Hydrophobic	false
C5	CE	MET- 579	4.03	0	Hydrophobic	false
C8	CE	MET- 579	3.86	0	Hydrophobic	false
C7	SD	MET- 579	4.02	0	Hydrophobic	false
C3	CG1	VAL- 580	4.31	0	Hydrophobic	false
C6	CG2	VAL- 580	3.57	0	Hydrophobic	false
C8	CB	HIS- 583	4.26	0	Hydrophobic	false
C5	CG1	VAL- 692	3.97	0	Hydrophobic	false
C19	CH2	TRP- 693	3.92	0	Hydrophobic	false
C6	CZ2	TRP- 693	3.41	0	Hydrophobic	false
C27	CG2	VAL- 710	3.81	0	Hydrophobic	false
O19	NE2	HIS- 711	2.61	145.68	H-Bond (Protein Donor)	false
O12	NH2	ARG- 717	2.87	140.65	H-Bond (Protein Donor)	false
O12	NH1	ARG- 717	2.89	139.81	H-Bond (Protein Donor)	false