scPDB - 4fxy entry

Protein Data Bank Entry:

PDB ID : 4fxy

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2012-07-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Neurolysin, mitochondrial
ID:	NEUL_RAT
AC:	P42676
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	3.4.24.16

Chains:

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

Ligand binding site composition:

B-Factor:	29.041
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.735	529.875

% Hydrophobic	% Polar
49.04	50.96
According to VolSite

Ligand :

HET Code:	0W2
Formula:	C29H34ClFN4O2
Molecular weight:	525.057 g/mol
DrugBank ID:	-
Buried Surface Area:	62.85 %
Polar Surface area:	64.68 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	7
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
45.7772	3.54327	44.797

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
CL1	CG2	THR- 45	3.42	0	Hydrophobic	false
O1	OH	TYR- 49	2.63	129.83	H-Bond (Ligand Donor)	false
CL1	CE1	TYR- 49	4.02	0	Hydrophobic	false
C35	CE2	TYR- 49	4.29	0	Hydrophobic	false
C33	CD2	LEU- 69	4.28	0	Hydrophobic	false
CL1	CG2	ILE- 72	3.73	0	Hydrophobic	false
C23	CG2	ILE- 72	3.94	0	Hydrophobic	false
F1	CG	GLU- 73	3.65	0	Hydrophobic	false
C23	CB	GLU- 73	3.54	0	Hydrophobic	false
CL1	CB	GLU- 73	4.38	0	Hydrophobic	false
C24	CG	GLU- 73	3.8	0	Hydrophobic	false
C2	CE2	TYR- 76	4.18	0	Hydrophobic	false
C1	CD2	TYR- 76	3.93	0	Hydrophobic	false
CL1	CB	TYR- 76	3.71	0	Hydrophobic	false
C16	CE2	TYR- 76	3.32	0	Hydrophobic	false
F1	CD1	ILE- 77	4.05	0	Hydrophobic	false
C13	CG1	ILE- 77	3.81	0	Hydrophobic	false
C16	CB	ASP- 110	4.42	0	Hydrophobic	false
C66	CB	ASP- 110	3.83	0	Hydrophobic	false
C66	CB	SER- 114	3.95	0	Hydrophobic	false
C34	CG1	VAL- 119	4.12	0	Hydrophobic	false
C35	CB	VAL- 119	3.93	0	Hydrophobic	false
C39	CD1	PHE- 120	4.4	0	Hydrophobic	false
C39	CD1	ILE- 123	3.52	0	Hydrophobic	false
C40	CB	SER- 146	4.4	0	Hydrophobic	false
C39	CB	SER- 146	4.38	0	Hydrophobic	false
C38	CB	MET- 149	4.18	0	Hydrophobic	false
C40	CE	MET- 149	3.8	0	Hydrophobic	false
C37	CD1	LEU- 155	3.87	0	Hydrophobic	false