scPDB - 1r1i entry

Protein Data Bank Entry:

PDB ID : 1r1i

Resolution :2.600 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:	38.367
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.206	459.000

% Hydrophobic	% Polar
47.06	52.94
According to VolSite

Ligand :

HET Code:	TI1
Formula:	C19H27N2O4S
Molecular weight:	379.494 g/mol
DrugBank ID:	DB02597
Buried Surface Area:	58.64 %
Polar Surface area:	137.13 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
24.813	50.537	33.6534

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
OXT	O	HOH- 9	3.18	179.97	H-Bond (Protein Donor)	false
CB3	CZ	PHE- 106	3.5	0	Hydrophobic	false
N3	OD1	ASN- 542	2.77	135.28	H-Bond (Ligand Donor)	false
O3	ND2	ASN- 542	2.9	164.33	H-Bond (Protein Donor)	false
N2	O	ALA- 543	3.46	142.92	H-Bond (Ligand Donor)	false
CG1	CD1	PHE- 544	3.85	0	Hydrophobic	false
CE4	CE	MET- 579	3.28	0	Hydrophobic	false
CE4	CB	VAL- 580	4.06	0	Hydrophobic	false
CD4	CG2	VAL- 580	3.25	0	Hydrophobic	false
CD4	CB	HIS- 583	4.01	0	Hydrophobic	false
CE3	CG1	VAL- 692	4.45	0	Hydrophobic	false
CB3	CH2	TRP- 693	4.1	0	Hydrophobic	false
O1	NE2	HIS- 711	2.77	133.98	H-Bond (Protein Donor)	false
O2	NH2	ARG- 717	2.97	140.69	H-Bond (Protein Donor)	false
O2	NH1	ARG- 717	2.9	143.95	H-Bond (Protein Donor)	false
O1	ZN	ZN- 1001	1.84	0	Metal Acceptor	false