scPDB - 4afg entry

Protein Data Bank Entry:

PDB ID : 4afg

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-01-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Achbp
ID:	I6L8L2_CAPTE
AC:	I6L8L2
Organism:	Capitella teleta
Reign:	Eukaryota
TaxID:	283909
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	48 %
E	52 %

Ligand binding site composition:

B-Factor:	36.064
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.251	405.000

% Hydrophobic	% Polar
55.00	45.00
According to VolSite

Ligand :

HET Code:	QMR
Formula:	C13H14N3
Molecular weight:	212.270 g/mol
DrugBank ID:	DB01273
Buried Surface Area:	79.58 %
Polar Surface area:	42.39 Å2

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

Mass center Coordinates

X	Y	Z
25.1078	-24.3658	17.4274

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
C08	CD1	ILE- 128	4.42	0	Hydrophobic	false
C15	CD1	ILE- 128	3.7	0	Hydrophobic	false
N02	O	TRP- 153	2.74	163.97	H-Bond (Ligand Donor)	false
C04	CZ2	TRP- 153	4.04	0	Hydrophobic	false
C04	CE2	PHE- 175	4.04	0	Hydrophobic	false
C05	CZ	PHE- 175	3.86	0	Hydrophobic	false
C05	CG	TYR- 194	4.03	0	Hydrophobic	false
C06	CD1	TYR- 194	3.92	0	Hydrophobic	false
C05	SG	CYS- 196	4.06	0	Hydrophobic	false
C08	SG	CYS- 197	3.42	0	Hydrophobic	false
C06	CE1	TYR- 201	4.23	0	Hydrophobic	false
N13	O	HOH- 2100	2.81	179.98	H-Bond (Protein Donor)	false