scPDB - 3fvl entry

Protein Data Bank Entry:

PDB ID : 3fvl

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2009-01-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carboxypeptidase A1
ID:	CBPA1_BOVIN
AC:	P00730
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	3.4.17.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	3 %
C	97 %

Ligand binding site composition:

B-Factor:	17.390
Number of residues:	35
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.855	1491.750

% Hydrophobic	% Polar
43.44	56.56
According to VolSite

Ligand :

HET Code:	BHK
Formula:	C12H13O4
Molecular weight:	221.229 g/mol
DrugBank ID:	-
Buried Surface Area:	54.43 %
Polar Surface area:	77.43 Å2

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

Mass center Coordinates

X	Y	Z
-16.3735	-29.3294	-22.9991

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
OAN	NH2	ARG- 127	3.31	142.9	H-Bond (Protein Donor)	false
OAN	NH1	ARG- 145	3.33	144.68	H-Bond (Protein Donor)	false
OAP	O	SER- 197	3.35	132.86	H-Bond (Ligand Donor)	false
CAK	CD1	ILE- 243	3.43	0	Hydrophobic	false
CAD	CD1	ILE- 247	4.34	0	Hydrophobic	false
CAI	CB	ALA- 250	3.26	0	Hydrophobic	false
CAA	CG	GLU- 270	4.32	0	Hydrophobic	false
OAO	ZN	ZN- 1309	2.25	0	Metal Acceptor	false