scPDB - 3q5l entry

Protein Data Bank Entry:

PDB ID : 3q5l

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2010-12-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Heat shock protein 83-1
ID:	Q4Q4I6_LEIMA
AC:	Q4Q4I6
Organism:	Leishmania major
Reign:	Eukaryota
TaxID:	5664
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	18 %
C	82 %

Ligand binding site composition:

B-Factor:	47.361
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.855	1717.875

% Hydrophobic	% Polar
41.85	58.15
According to VolSite

Ligand :

HET Code:	KX2
Formula:	C34H51N4O8
Molecular weight:	643.791 g/mol
DrugBank ID:	-
Buried Surface Area:	54.61 %
Polar Surface area:	174.09 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-26.0912	-48.9345	-11.4572

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
C34	CB	GLN- 13	4.35	0	Hydrophobic	false
C35	CD1	LEU- 17	4.46	0	Hydrophobic	false
C23	CB	ASN- 36	3.76	0	Hydrophobic	false
C25	CB	ASN- 36	3.85	0	Hydrophobic	false
C6	CB	ASN- 36	4.25	0	Hydrophobic	false
C25	CB	ASP- 39	4.38	0	Hydrophobic	false
N29	OD2	ASP- 39	3.06	166.18	H-Bond (Ligand Donor)	false
C26	CB	ALA- 40	4.21	0	Hydrophobic	false
O5	NZ	LYS- 43	2.62	140.73	H-Bond (Protein Donor)	false
N2	OD2	ASP- 78	2.66	137.26	H-Bond (Ligand Donor)	false
C26	CG2	ILE- 81	3.61	0	Hydrophobic	false
C6	SD	MET- 83	4.36	0	Hydrophobic	false
C7	CE	MET- 83	3.89	0	Hydrophobic	false
C27	CB	ASP- 87	4.44	0	Hydrophobic	false
C28	CB	ASN- 91	4.15	0	Hydrophobic	false
C22	CD1	LEU- 92	4.4	0	Hydrophobic	false
C15	CD	ARG- 97	4.4	0	Hydrophobic	false
C34	SD	MET- 104	3.52	0	Hydrophobic	false
O1	N	PHE- 123	2.84	148.7	H-Bond (Protein Donor)	false
C23	CD1	PHE- 123	3.85	0	Hydrophobic	false
C23	CD1	ILE- 171	3.98	0	Hydrophobic	false