scPDB - 3ggf entry

Protein Data Bank Entry:

PDB ID : 3ggf

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2009-02-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase 26
ID:	STK26_HUMAN
AC:	Q9P289
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	17.864
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.104	776.250

% Hydrophobic	% Polar
44.35	55.65
According to VolSite

Ligand :

HET Code:	GVD
Formula:	C22H19N7
Molecular weight:	381.433 g/mol
DrugBank ID:	DB07853
Buried Surface Area:	61.37 %
Polar Surface area:	102.63 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
84.956	-13.2559	92.4566

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
C5	CB	ILE- 30	4.17	0	Hydrophobic	false
CAJ	CG2	ILE- 30	4.35	0	Hydrophobic	false
CAM	CG1	VAL- 38	3.91	0	Hydrophobic	false
CAF	CG2	VAL- 38	4.23	0	Hydrophobic	false
CBB	CB	ALA- 51	3.86	0	Hydrophobic	false
CBB	CG2	THR- 83	4.46	0	Hydrophobic	false
CAM	CE	MET- 99	3.3	0	Hydrophobic	false
NAS	O	GLU- 100	2.74	154.3	H-Bond (Ligand Donor)	false
NAN	N	LEU- 102	2.95	170.24	H-Bond (Protein Donor)	false
NAR	O	LEU- 102	3.16	135.52	H-Bond (Ligand Donor)	false
CAL	CD1	LEU- 151	4.13	0	Hydrophobic	false
CAG	CD2	LEU- 151	3.95	0	Hydrophobic	false
CAL	CB	ALA- 161	3.78	0	Hydrophobic	false
CA0	CB	ALA- 161	3.98	0	Hydrophobic	false