scPDB - 3q7f entry

Protein Data Bank Entry:

PDB ID : 3q7f

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-01-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q55QV6_CRYNB
AC:	Q55QV6
Organism:	Cryptococcus neoformans var. neoformans serotype D
Reign:	Eukaryota
TaxID:	283643
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	8 %
B	92 %

Ligand binding site composition:

B-Factor:	30.537
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.897	837.000

% Hydrophobic	% Polar
51.21	48.79
According to VolSite

Ligand :

HET Code:	ED2
Formula:	C25H27N7O2S
Molecular weight:	489.593 g/mol
DrugBank ID:	-
Buried Surface Area:	57.27 %
Polar Surface area:	108.42 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
36.6315	-37.4901	-5.89866

Binding mode :

What is Poseview ?

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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
CAL	CD1	LEU- 84	4.26	0	Hydrophobic	false
CAI	CD2	LEU- 84	4.22	0	Hydrophobic	false
CAI	CB	SER- 87	3.65	0	Hydrophobic	false
CAG	CB	TRP- 90	4	0	Hydrophobic	false
OAE	OH	TYR- 109	3.17	168.53	H-Bond (Protein Donor)	false
CAM	CB	ASP- 407	4.17	0	Hydrophobic	false
CAU	CE1	TYR- 409	3.88	0	Hydrophobic	false
CAZ	CB	TYR- 409	3.43	0	Hydrophobic	false
NAX	ZN	ZN- 521	2.27	0	Metal Acceptor	false
DuAr	ZN	ZN- 521	3.35	95.66	Pi/Cation	false