scPDB - 4isf entry

Protein Data Bank Entry:

PDB ID : 4isf

Resolution :2.090 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:	33.827
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.230	742.500

% Hydrophobic	% Polar
60.91	39.09
According to VolSite

Ligand :

HET Code:	1FX
Formula:	C20H21FN4O3S
Molecular weight:	416.469 g/mol
DrugBank ID:	-
Buried Surface Area:	66.26 %
Polar Surface area:	119.64 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
32.7382	40.793	51.7533

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
C12	CG1	VAL- 62	3.77	0	Hydrophobic	false
C14	CG1	VAL- 62	4.2	0	Hydrophobic	false
N21	O	ARG- 63	2.74	165.61	H-Bond (Ligand Donor)	false
N23	N	ARG- 63	3.07	165.74	H-Bond (Protein Donor)	false
S26	CB	PRO- 66	3.9	0	Hydrophobic	false
DuAr	DuAr	TRP- 99	3.78	0	Aromatic Face/Face	false
F1	CB	TRP- 99	3.22	0	Hydrophobic	false
C15	CE	MET- 210	3.79	0	Hydrophobic	false
C14	CG1	ILE- 211	3.97	0	Hydrophobic	false
F1	CE2	TYR- 214	4.28	0	Hydrophobic	false
C15	CG	TYR- 214	3.58	0	Hydrophobic	false
C16	CD1	TYR- 214	3.8	0	Hydrophobic	false
C17	CE1	TYR- 214	3.85	0	Hydrophobic	false
C16	SD	MET- 235	3.83	0	Hydrophobic	false
C17	CE	MET- 235	4.21	0	Hydrophobic	false
C30	CD2	LEU- 451	4.11	0	Hydrophobic	false
F1	CD2	LEU- 451	4.22	0	Hydrophobic	false
S26	CG1	VAL- 455	4.1	0	Hydrophobic	false
C12	CG2	VAL- 455	4.21	0	Hydrophobic	false
S26	CB	LYS- 458	3.65	0	Hydrophobic	false