scPDB - 4isg entry

Protein Data Bank Entry:

PDB ID : 4isg

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2013-01-16

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:	32.526
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.004	479.250

% Hydrophobic	% Polar
53.52	46.48
According to VolSite

Ligand :

HET Code:	1FY
Formula:	C17H26N4O4S2
Molecular weight:	414.543 g/mol
DrugBank ID:	-
Buried Surface Area:	69.23 %
Polar Surface area:	136.3 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
32.4955	2.46748	-7.67393

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
C10	CG1	VAL- 62	4.18	0	Hydrophobic	false
C12	CG1	VAL- 62	4.33	0	Hydrophobic	false
N19	O	ARG- 63	2.64	149.06	H-Bond (Ligand Donor)	false
N21	N	ARG- 63	2.9	143.16	H-Bond (Protein Donor)	false
C1	CA	GLN- 98	4.02	0	Hydrophobic	false
C6	CE3	TRP- 99	4.03	0	Hydrophobic	false
C1	CD2	TRP- 99	4	0	Hydrophobic	false
O4	N	TRP- 99	3.41	131.09	H-Bond (Protein Donor)	false
C13	CE	MET- 210	3.96	0	Hydrophobic	false
C12	CG1	ILE- 211	4.01	0	Hydrophobic	false
C6	CE2	TYR- 214	3.73	0	Hydrophobic	false
C27	CZ	TYR- 214	4.38	0	Hydrophobic	false
C13	CG	TYR- 214	3.76	0	Hydrophobic	false
C14	CD1	TYR- 214	4.13	0	Hydrophobic	false
C15	CE1	TYR- 214	4.19	0	Hydrophobic	false
O3	OH	TYR- 214	3.11	167.27	H-Bond (Protein Donor)	false
C14	SD	MET- 235	3.89	0	Hydrophobic	false
C16	CE	MET- 235	4.19	0	Hydrophobic	false
C6	CD1	LEU- 451	4.48	0	Hydrophobic	false
S24	CG1	VAL- 455	4.47	0	Hydrophobic	false
C10	CG2	VAL- 455	4.3	0	Hydrophobic	false
S24	CB	LYS- 458	4.04	0	Hydrophobic	false