scPDB - 3qvi entry

Protein Data Bank Entry:

PDB ID : 3qvi

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-02-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	HAP protein
ID:	Q9Y006_PLAFA
AC:	Q9Y006
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	75 %
D	25 %

Ligand binding site composition:

B-Factor:	32.582
Number of residues:	40
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.856	388.125

% Hydrophobic	% Polar
41.74	58.26
According to VolSite

Ligand :

HET Code:	K95
Formula:	C37H44N4O6S2
Molecular weight:	704.898 g/mol
DrugBank ID:	-
Buried Surface Area:	39.38 %
Polar Surface area:	198.67 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
16.0981	19.0521	43.4746

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
CAQ	CB	ALA- 34	4.07	0	Hydrophobic	false
OAG	OG	SER- 35	3.13	143.54	H-Bond (Protein Donor)	false
CAU	CB	SER- 35	4.41	0	Hydrophobic	false
CAC	CD2	LEU- 73	4.15	0	Hydrophobic	false
SBG	CD1	LEU- 73	4.28	0	Hydrophobic	false
CAN	CD1	LEU- 73	4.01	0	Hydrophobic	false
CAO	CG1	VAL- 120	4.04	0	Hydrophobic	false
CAQ	SD	MET- 189	3.75	0	Hydrophobic	false
CBN	CE	MET- 189	3.78	0	Hydrophobic	false
CAV	CD1	ILE- 213	3.87	0	Hydrophobic	false
CAA	CG	GLU- 278	4.09	0	Hydrophobic	false
NBD	OE2	GLU- 278	3.1	163.43	H-Bond (Ligand Donor)	false
NBD	OE1	GLU- 278	3.4	140.17	H-Bond (Ligand Donor)	false
CAA	CD2	LEU- 278	4.21	0	Hydrophobic	false
CAT	CB	PHE- 279	4.09	0	Hydrophobic	false
CAS	CB	ALA- 280	4.19	0	Hydrophobic	false
CAM	CB	ALA- 280	4.24	0	Hydrophobic	false
CAL	CD2	LEU- 281	3.73	0	Hydrophobic	false
CAR	CD1	LEU- 281	3.74	0	Hydrophobic	false
CAX	CD1	LEU- 291	4.33	0	Hydrophobic	false
SBF	CD1	LEU- 291	4.16	0	Hydrophobic	false
OAD	O	HOH- 666	2.87	154.2	H-Bond (Protein Donor)	false
OAI	O	HOH- 710	3.02	148.56	H-Bond (Ligand Donor)	false