scPDB - 3q5k entry

Protein Data Bank Entry:

PDB ID : 3q5k

Resolution :2.350 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	100 %

Ligand binding site composition:

B-Factor:	66.650
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.754	482.625

% Hydrophobic	% Polar
69.93	30.07
According to VolSite

Ligand :

HET Code:	D1U
Formula:	C20H23F3N4O2S
Molecular weight:	440.482 g/mol
DrugBank ID:	-
Buried Surface Area:	72.03 %
Polar Surface area:	115.3 Å2

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

Mass center Coordinates

X	Y	Z
-14.1827	-3.48787	14.227

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
CAK	CB	ASN- 36	4.01	0	Hydrophobic	false
CAA	CB	ASP- 39	4.09	0	Hydrophobic	false
SAS	CB	ALA- 40	3.75	0	Hydrophobic	false
SAS	CD	LYS- 43	3.68	0	Hydrophobic	false
NAD	OD2	ASP- 78	3.07	169.46	H-Bond (Ligand Donor)	false
SAS	CG2	ILE- 81	3.72	0	Hydrophobic	false
CAC	SD	MET- 83	3.92	0	Hydrophobic	false
CAM	SD	MET- 83	3.76	0	Hydrophobic	false
CAN	CG	MET- 83	3.97	0	Hydrophobic	false
CAP	SD	MET- 83	4.38	0	Hydrophobic	false
CAX	CE	MET- 83	3.65	0	Hydrophobic	false
CAL	SD	MET- 83	3.74	0	Hydrophobic	false
CAB	CD2	LEU- 88	4.07	0	Hydrophobic	false
CAC	CD2	LEU- 88	4.09	0	Hydrophobic	false
CAO	CB	ASN- 91	4.48	0	Hydrophobic	false
CAC	CG	LEU- 92	4.28	0	Hydrophobic	false
CAM	CD1	LEU- 92	3.9	0	Hydrophobic	false
FAH	CD1	LEU- 92	3.57	0	Hydrophobic	false
CAL	CD1	LEU- 92	3.62	0	Hydrophobic	false
FAI	CB	ALA- 96	3.92	0	Hydrophobic	false
FAI	CG1	VAL- 121	3.55	0	Hydrophobic	false
CAB	CZ	PHE- 123	4.28	0	Hydrophobic	false
CAP	CD2	PHE- 123	3.77	0	Hydrophobic	false
CAJ	CB	PHE- 123	3.75	0	Hydrophobic	false
CAO	CE2	PHE- 123	3.52	0	Hydrophobic	false
OAF	OH	TYR- 124	2.71	120.45	H-Bond (Protein Donor)	false
CAO	CZ	TYR- 124	4.22	0	Hydrophobic	false
FAI	CE2	TYR- 124	3.29	0	Hydrophobic	false
CAB	CG2	VAL- 135	4	0	Hydrophobic	false
CAB	CD2	TRP- 147	3.54	0	Hydrophobic	false
CAO	CE2	TRP- 147	4.17	0	Hydrophobic	false
CAK	CD1	ILE- 171	3.51	0	Hydrophobic	false
NAQ	O	HOH- 215	3.1	179.96	H-Bond (Protein Donor)	false
OAE	O	HOH- 221	2.9	162.36	H-Bond (Protein Donor)	false