scPDB - 4ixc entry

Protein Data Bank Entry:

PDB ID : 4ixc

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-01-25

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:	32.784
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.966	725.625

% Hydrophobic	% Polar
57.67	42.33
According to VolSite

Ligand :

HET Code:	1JD
Formula:	C22H22ClN7O3
Molecular weight:	467.908 g/mol
DrugBank ID:	-
Buried Surface Area:	73.64 %
Polar Surface area:	116.94 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
62.0593	14.7536	18.0179

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
C9	CG1	VAL- 62	3.58	0	Hydrophobic	false
N1	N	ARG- 63	2.94	174.93	H-Bond (Protein Donor)	false
N2	O	ARG- 63	2.79	174.07	H-Bond (Ligand Donor)	false
C8	CG2	THR- 65	4.13	0	Hydrophobic	false
N5	N	GLY- 68	3.04	154.71	H-Bond (Protein Donor)	false
CL1	CB	SER- 69	3.57	0	Hydrophobic	false
C20	CG1	VAL- 91	4.44	0	Hydrophobic	false
C21	CB	TRP- 99	3.98	0	Hydrophobic	false
C21	CD2	TRP- 99	3.34	0	Hydrophobic	false
C1	CG1	ILE- 159	3.7	0	Hydrophobic	false
C11	CE	MET- 210	3.67	0	Hydrophobic	false
C11	CG1	ILE- 211	4.46	0	Hydrophobic	false
C11	CB	TYR- 214	3.63	0	Hydrophobic	false
C12	CD2	TYR- 214	3.88	0	Hydrophobic	false
C10	SD	MET- 235	3.73	0	Hydrophobic	false
C12	CG	MET- 235	3.67	0	Hydrophobic	false
CL1	CB	LEU- 451	3.8	0	Hydrophobic	false
C4	CG2	VAL- 452	3.73	0	Hydrophobic	false
C3	CG1	VAL- 455	3.77	0	Hydrophobic	false
C4	CB	VAL- 455	3.62	0	Hydrophobic	false
C14	CG2	VAL- 455	4.29	0	Hydrophobic	false
CL1	CG2	VAL- 455	3.81	0	Hydrophobic	false
C1	CB	ALA- 456	4.22	0	Hydrophobic	false
C3	CB	ALA- 456	4.2	0	Hydrophobic	false