scPDB - 1kqu entry

Protein Data Bank Entry:

PDB ID : 1kqu

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2002-01-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phospholipase A2, membrane associated
ID:	PA2GA_HUMAN
AC:	P14555
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:	24.798
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.779	529.875

% Hydrophobic	% Polar
53.50	46.50
According to VolSite

Ligand :

HET Code:	BR4
Formula:	C25H32NO3
Molecular weight:	394.526 g/mol
DrugBank ID:	DB03471
Buried Surface Area:	68.55 %
Polar Surface area:	69.23 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
56.6262	36.6964	47.3086

Binding mode :

What is Poseview ?

2D View
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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
C3	CB	LEU- 2	3.97	0	Hydrophobic	false
C19	CD1	LEU- 2	4.24	0	Hydrophobic	false
C16	CD2	LEU- 2	3.85	0	Hydrophobic	false
C20	CD1	LEU- 2	4.35	0	Hydrophobic	false
C4	CB	PHE- 5	4.32	0	Hydrophobic	false
C16	CE2	PHE- 5	4.45	0	Hydrophobic	false
C11	CE2	PHE- 5	3.79	0	Hydrophobic	false
C4	CB	HIS- 6	4.06	0	Hydrophobic	false
C9	CD1	ILE- 9	4.38	0	Hydrophobic	false
C5	CD1	ILE- 9	3.82	0	Hydrophobic	false
C5	CB	ALA- 17	3.87	0	Hydrophobic	false
C1	CB	ALA- 18	4.27	0	Hydrophobic	false
C7	CB	TYR- 21	3.85	0	Hydrophobic	false
C10	CB	CYS- 28	4.32	0	Hydrophobic	false
O1	N	GLY- 29	2.88	143.14	H-Bond (Protein Donor)	false
C19	CG2	VAL- 30	3.57	0	Hydrophobic	false
O2	N	GLY- 31	3.15	121.7	H-Bond (Protein Donor)	false
OT3	N	GLY- 31	3.06	174.85	H-Bond (Protein Donor)	false
C12	CB	CYS- 44	3.79	0	Hydrophobic	false
C11	SG	CYS- 44	3.99	0	Hydrophobic	false
C12	CB	HIS- 47	3.9	0	Hydrophobic	false
N1	ND1	HIS- 47	2.97	155.49	H-Bond (Ligand Donor)	false
C23	CB	ASP- 48	4.45	0	Hydrophobic	false
C23	CD2	TYR- 51	4.03	0	Hydrophobic	false
C15	CE2	TYR- 51	3.58	0	Hydrophobic	false
C18	CD	LYS- 62	3.84	0	Hydrophobic	false
C11	CZ	PHE- 98	4.26	0	Hydrophobic	false
O1	CA	CA- 301	2.48	0	Metal Acceptor	false
O2	CA	CA- 301	2.47	0	Metal Acceptor	false