scPDB - 4mle entry

Protein Data Bank Entry:

PDB ID : 4mle

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2013-09-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucokinase
ID:	HXK4_HUMAN
AC:	P35557
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	58.191
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.177	735.750

% Hydrophobic	% Polar
54.59	45.41
According to VolSite

Ligand :

HET Code:	VO1
Formula:	C16H15N3OS
Molecular weight:	297.375 g/mol
DrugBank ID:	-
Buried Surface Area:	63.11 %
Polar Surface area:	75.28 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
40.0873	14.6063	61.9216

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
S5	CG1	VAL- 62	4.07	0	Hydrophobic	false
N2	N	ARG- 63	3.02	153.16	H-Bond (Protein Donor)	false
C6	CB	ARG- 63	4.44	0	Hydrophobic	false
N7	O	ARG- 63	3.34	156.06	H-Bond (Ligand Donor)	false
C15	CG	PRO- 66	4.12	0	Hydrophobic	false
C13	CG	PRO- 66	3.72	0	Hydrophobic	false
C20	CE	MET- 210	4.16	0	Hydrophobic	false
C11	CD1	ILE- 211	3.53	0	Hydrophobic	false
C21	CD1	ILE- 211	3.76	0	Hydrophobic	false
C15	CZ	TYR- 214	4.45	0	Hydrophobic	false
C17	CE1	TYR- 214	3.16	0	Hydrophobic	false
C19	CG	GLU- 221	4.24	0	Hydrophobic	false
C19	CG	MET- 235	3.92	0	Hydrophobic	false
C20	CE	MET- 235	3.98	0	Hydrophobic	false
S5	CG1	VAL- 452	3.59	0	Hydrophobic	false
S5	CB	VAL- 455	3.63	0	Hydrophobic	false