scPDB - 4qmt entry

Protein Data Bank Entry:

PDB ID : 4qmt

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2014-06-16

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 24
ID:	STK24_HUMAN
AC:	Q9Y6E0
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	21.382
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.170	479.250

% Hydrophobic	% Polar
47.89	52.11
According to VolSite

Ligand :

HET Code:	H1N
Formula:	C29H33N4O3S
Molecular weight:	517.662 g/mol
DrugBank ID:	DB04703
Buried Surface Area:	61.63 %
Polar Surface area:	100.44 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
22.6266	9.06468	70.9917

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
CAD	CG1	ILE- 30	4.28	0	Hydrophobic	false
CAQ	CD1	ILE- 30	3.76	0	Hydrophobic	false
CAE	CB	ILE- 30	4.35	0	Hydrophobic	false
OBE	N	SER- 34	3.19	165.35	H-Bond (Protein Donor)	false
CAB	CG2	VAL- 38	4.18	0	Hydrophobic	false
CAD	CB	VAL- 38	3.84	0	Hydrophobic	false
CBC	CG1	VAL- 38	4.26	0	Hydrophobic	false
CBB	CG2	VAL- 38	4.32	0	Hydrophobic	false
CBC	CB	ALA- 51	4.35	0	Hydrophobic	false
CBG	CB	ALA- 51	4.41	0	Hydrophobic	false
OBE	NZ	LYS- 53	3.43	127.95	H-Bond (Protein Donor)	false
CBG	CG2	THR- 83	4.12	0	Hydrophobic	false
CBG	SD	MET- 99	3.88	0	Hydrophobic	false
CBF	CE	MET- 99	3.5	0	Hydrophobic	false
NBI	O	GLU- 100	2.84	170.54	H-Bond (Ligand Donor)	false
OBK	N	LEU- 102	2.78	170.34	H-Bond (Protein Donor)	false
CAM	CD2	LEU- 151	3.86	0	Hydrophobic	false
CBC	CD1	LEU- 151	3.52	0	Hydrophobic	false
CBF	CB	ALA- 161	4.37	0	Hydrophobic	false
CAT	CB	ALA- 161	3.99	0	Hydrophobic	false
CAT	CB	ASP- 162	3.52	0	Hydrophobic	false
CAV	CE1	TYR- 291	3.31	0	Hydrophobic	false
CAW	CD1	TYR- 291	3.78	0	Hydrophobic	false
CAW	CG	LYS- 292	3.88	0	Hydrophobic	false
NAZ	O	HOH- 703	2.67	174.99	H-Bond (Ligand Donor)	false