scPDB - 3hl7 entry

Protein Data Bank Entry:

PDB ID : 3hl7

Resolution :1.880 Å

Experimental Method : X-ray

Deposition Date : 2009-05-26

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:	35.923
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.381	567.000

% Hydrophobic	% Polar
51.79	48.21
According to VolSite

Ligand :

HET Code:	I47
Formula:	C20H20ClN5O2
Molecular weight:	397.858 g/mol
DrugBank ID:	DB07943
Buried Surface Area:	56.39 %
Polar Surface area:	95 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
35.0147	36.3638	22.0291

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
C14	CG2	VAL- 29	4.49	0	Hydrophobic	false
C6	CG2	VAL- 37	4.37	0	Hydrophobic	false
C13	CG1	VAL- 37	4.09	0	Hydrophobic	false
C14	CG1	VAL- 37	3.92	0	Hydrophobic	false
C23	CG2	VAL- 37	4.17	0	Hydrophobic	false
C14	CB	ALA- 50	4.08	0	Hydrophobic	false
C13	CB	ALA- 50	4.09	0	Hydrophobic	false
C13	CB	LYS- 52	3.97	0	Hydrophobic	false
C12	CB	LYS- 52	3.92	0	Hydrophobic	false
C10	CD2	LEU- 74	4.44	0	Hydrophobic	false
CL24	CD1	LEU- 74	4.1	0	Hydrophobic	false
C10	CG2	ILE- 83	3.99	0	Hydrophobic	false
CL24	CD2	LEU- 85	4.06	0	Hydrophobic	false
CL24	CB	LEU- 103	3.53	0	Hydrophobic	false
CL24	CB	THR- 105	3.76	0	Hydrophobic	false
C12	CG2	THR- 105	3.44	0	Hydrophobic	false
N16	N	MET- 108	2.96	168.36	H-Bond (Protein Donor)	false
C19	CD1	LEU- 166	4.29	0	Hydrophobic	false
N2	O	HOH- 501	2.76	179.98	H-Bond (Protein Donor)	false