scPDB - 3dt1 entry

Protein Data Bank Entry:

PDB ID : 3dt1

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2008-07-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase 14
ID:	MK14_HUMAN
AC:	Q16539
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:	28.224
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.321	543.375

% Hydrophobic	% Polar
52.17	47.83
According to VolSite

Ligand :

HET Code:	P40
Formula:	C25H30N5O2
Molecular weight:	432.538 g/mol
DrugBank ID:	DB08351
Buried Surface Area:	58.38 %
Polar Surface area:	80.58 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
22.0562	11.0659	29.4199

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
C11	CG2	VAL- 38	4.01	0	Hydrophobic	false
C12	CG1	VAL- 38	3.96	0	Hydrophobic	false
C23	CB	ALA- 51	4.2	0	Hydrophobic	false
C9	CB	ALA- 51	3.71	0	Hydrophobic	false
C23	CB	LYS- 53	3.49	0	Hydrophobic	false
C22	CG	GLU- 71	3.75	0	Hydrophobic	false
N32	OE2	GLU- 71	3.19	136.8	H-Bond (Ligand Donor)	false
C22	CB	LEU- 74	4.02	0	Hydrophobic	false
C15	CD2	LEU- 75	4.5	0	Hydrophobic	false
C16	CD1	LEU- 75	3.69	0	Hydrophobic	false
C22	CD2	LEU- 75	3.82	0	Hydrophobic	false
C9	CD1	ILE- 84	4.39	0	Hydrophobic	false
C14	CG1	ILE- 84	4.41	0	Hydrophobic	false
C21	CG2	ILE- 84	4.21	0	Hydrophobic	false
C16	CD1	LEU- 104	4.5	0	Hydrophobic	false
C17	CB	LEU- 104	4.11	0	Hydrophobic	false
C9	CG2	THR- 106	3.39	0	Hydrophobic	false
C9	CG2	THR- 106	3.39	0	Hydrophobic	false
C23	CG2	THR- 106	3.39	0	Hydrophobic	false
C1	CD1	LEU- 108	4.29	0	Hydrophobic	false
N29	N	MET- 109	3.22	162.59	H-Bond (Protein Donor)	false
C9	CD1	LEU- 167	4.24	0	Hydrophobic	false
O24	N	ASP- 168	2.78	162.88	H-Bond (Protein Donor)	false
C21	CZ	PHE- 169	3.47	0	Hydrophobic	false
C22	CE1	PHE- 169	3.95	0	Hydrophobic	false
C22	CD1	LEU- 171	4.39	0	Hydrophobic	false