scPDB - 3h1v entry

Protein Data Bank Entry:

PDB ID : 3h1v

Resolution :2.110 Å

Experimental Method : X-ray

Deposition Date : 2009-04-14

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:	42.077
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.138	759.375

% Hydrophobic	% Polar
56.00	44.00
According to VolSite

Ligand :

HET Code:	TK1
Formula:	C24H20N4O5S
Molecular weight:	476.504 g/mol
DrugBank ID:	-
Buried Surface Area:	66.97 %
Polar Surface area:	130.7 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
40.0729	17.8799	64.5643

Binding mode :

What is Poseview ?

2D View
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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
C19	CG1	VAL- 62	3.94	0	Hydrophobic	false
N25	O	ARG- 63	2.82	143.47	H-Bond (Ligand Donor)	false
N26	N	ARG- 63	3.12	167.11	H-Bond (Protein Donor)	false
C1	CB	GLN- 98	4.24	0	Hydrophobic	false
O31	N	GLN- 98	3.22	142.09	H-Bond (Protein Donor)	false
C2	CG1	ILE- 159	3.72	0	Hydrophobic	false
C13	SD	MET- 210	3.9	0	Hydrophobic	false
C11	CG2	ILE- 211	4.36	0	Hydrophobic	false
C21	CG1	ILE- 211	4.16	0	Hydrophobic	false
C6	CB	TYR- 214	4.21	0	Hydrophobic	false
C12	CE1	TYR- 214	3.49	0	Hydrophobic	false
C13	CD1	TYR- 214	3.39	0	Hydrophobic	false
C8	CB	TYR- 215	4.07	0	Hydrophobic	false
C13	CG	GLU- 221	4.44	0	Hydrophobic	false
C12	CG	MET- 235	3.9	0	Hydrophobic	false
C6	CD2	LEU- 451	4.21	0	Hydrophobic	false
C4	CG1	VAL- 452	3.93	0	Hydrophobic	false
C11	CG2	VAL- 452	4.43	0	Hydrophobic	false
C11	CG2	VAL- 455	3.83	0	Hydrophobic	false
C4	CG1	VAL- 455	3.76	0	Hydrophobic	false