scPDB - 4mlh entry

Protein Data Bank Entry:

PDB ID : 4mlh

Resolution :2.900 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:	63.796
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.331	681.750

% Hydrophobic	% Polar
57.43	42.57
According to VolSite

Ligand :

HET Code:	VO2
Formula:	C17H17N3OS
Molecular weight:	311.401 g/mol
DrugBank ID:	-
Buried Surface Area:	65.53 %
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
39.8909	14.3067	61.7557

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
S5	CG1	VAL- 62	4.16	0	Hydrophobic	false
N2	N	ARG- 63	3.07	169.37	H-Bond (Protein Donor)	false
C6	CD	ARG- 63	4.06	0	Hydrophobic	false
N7	O	ARG- 63	3.41	159.57	H-Bond (Ligand Donor)	false
C15	CG	PRO- 66	3.81	0	Hydrophobic	false
C13	CG	PRO- 66	3.84	0	Hydrophobic	false
C6	CD1	ILE- 159	4.22	0	Hydrophobic	false
C20	CE	MET- 210	3.48	0	Hydrophobic	false
C28	CG2	ILE- 211	3.32	0	Hydrophobic	false
C11	CD1	ILE- 211	3.54	0	Hydrophobic	false
C21	CD1	ILE- 211	3.62	0	Hydrophobic	false
C15	CE1	TYR- 214	3.96	0	Hydrophobic	false
C21	CB	TYR- 214	4.4	0	Hydrophobic	false
C21	CD1	TYR- 214	3.33	0	Hydrophobic	false
C19	CE	MET- 235	3.28	0	Hydrophobic	false
C28	CB	LEU- 451	3.89	0	Hydrophobic	false
S5	CG1	VAL- 452	3.72	0	Hydrophobic	false
S5	CB	VAL- 455	3.8	0	Hydrophobic	false