scPDB - 3av7 entry

Protein Data Bank Entry:

PDB ID : 3av7

Resolution :1.840 Å

Experimental Method : X-ray

Deposition Date : 2011-02-23

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:	O57946_PYRHO
AC:	O57946
Organism:	Pyrococcus horikoshii
Reign:	Archaea
TaxID:	70601
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.144
Number of residues:	25
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.707	1741.500

% Hydrophobic	% Polar
42.25	57.75
According to VolSite

Ligand :

HET Code:	KYN
Formula:	C10H12N2O3
Molecular weight:	208.214 g/mol
DrugBank ID:	DB02070
Buried Surface Area:	58.52 %
Polar Surface area:	110.85 Å2

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

Mass center Coordinates

X	Y	Z
4.16907	-9.0922	16.2306

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
CD1	CD	ARG- 47	3.52	0	Hydrophobic	false
CE1	CG	ARG- 47	3.82	0	Hydrophobic	false
CB	CE1	TYR- 154	3.87	0	Hydrophobic	false
CG	CD2	LEU- 155	3.56	0	Hydrophobic	false
CE1	CD2	LEU- 155	3.91	0	Hydrophobic	false
O2	N	ALA- 156	3.29	122.58	H-Bond (Protein Donor)	false
N1	OE1	GLN- 159	3.42	120.69	H-Bond (Ligand Donor)	false
CZ	CG1	VAL- 384	4.26	0	Hydrophobic	false
CB	CE1	PHE- 389	4.27	0	Hydrophobic	false
O	CZ	ARG- 400	3.41	0	Ionic (Protein Cationic)	false