scPDB - 3a0i entry

Protein Data Bank Entry:

PDB ID : 3a0i

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2009-03-19

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
X	100 %

Ligand binding site composition:

B-Factor:	34.303
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.218	715.500

% Hydrophobic	% Polar
55.66	44.34
According to VolSite

Ligand :

HET Code:	AJI
Formula:	C19H15FN6OS3
Molecular weight:	458.555 g/mol
DrugBank ID:	DB07359
Buried Surface Area:	70.93 %
Polar Surface area:	164.43 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
40.4079	15.7776	63.1347

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
C1	CD	ARG- 63	4.06	0	Hydrophobic	false
N21	N	ARG- 63	2.94	158.52	H-Bond (Protein Donor)	false
N24	O	ARG- 63	2.9	156.15	H-Bond (Ligand Donor)	false
S30	CB	SER- 64	4.46	0	Hydrophobic	false
C6	CG	PRO- 66	3.95	0	Hydrophobic	false
S29	CG	PRO- 66	4.44	0	Hydrophobic	false
C14	CG	PRO- 66	3.82	0	Hydrophobic	false
S28	CD1	ILE- 159	4.44	0	Hydrophobic	false
C2	CE	MET- 210	3.8	0	Hydrophobic	false
C2	CD1	ILE- 211	4.42	0	Hydrophobic	false
S29	CG2	ILE- 211	3.9	0	Hydrophobic	false
C5	CG2	ILE- 211	3.78	0	Hydrophobic	false
C7	CD1	ILE- 211	3.81	0	Hydrophobic	false
C2	CD1	TYR- 214	3.78	0	Hydrophobic	false
C3	CB	TYR- 214	4.23	0	Hydrophobic	false
C7	CB	TYR- 214	4.28	0	Hydrophobic	false
C12	CD2	TYR- 214	3.41	0	Hydrophobic	false
F27	CD1	TYR- 215	3.47	0	Hydrophobic	false
C3	CB	TYR- 215	4.38	0	Hydrophobic	false
C2	CG	MET- 235	4.12	0	Hydrophobic	false
S30	CE	MET- 235	3.5	0	Hydrophobic	false
S29	CB	LEU- 451	4.45	0	Hydrophobic	false
C5	CD2	LEU- 451	3.66	0	Hydrophobic	false
S28	CG1	VAL- 452	4.05	0	Hydrophobic	false
S28	CG1	VAL- 455	3.65	0	Hydrophobic	false
S29	CG2	VAL- 455	4.08	0	Hydrophobic	false