scPDB - 1pmu entry

Protein Data Bank Entry:

PDB ID : 1pmu

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2003-06-11

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 10
ID:	MK10_HUMAN
AC:	P53779
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

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

Ligand binding site composition:

B-Factor:	23.855
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.284	529.875

% Hydrophobic	% Polar
45.22	54.78
According to VolSite

Ligand :

HET Code:	9HP
Formula:	C18H12N2O
Molecular weight:	272.301 g/mol
DrugBank ID:	DB03623
Buried Surface Area:	72.6 %
Polar Surface area:	46.01 Å2

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

Mass center Coordinates

X	Y	Z
21.4732	24.4196	44.871

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
C10	CD1	ILE- 70	3.99	0	Hydrophobic	false
C24	CG2	ILE- 70	3.72	0	Hydrophobic	false
N5	N	GLN- 75	2.98	155.92	H-Bond (Protein Donor)	false
C3	CG1	VAL- 78	4.2	0	Hydrophobic	false
C1	CB	ALA- 91	4.25	0	Hydrophobic	false
C2	CB	ALA- 91	3.82	0	Hydrophobic	false
C13	CB	ALA- 91	3.5	0	Hydrophobic	false
C13	CD1	ILE- 124	4.02	0	Hydrophobic	false
C3	SD	MET- 146	3.84	0	Hydrophobic	false
C13	CG	MET- 146	3.82	0	Hydrophobic	false
C17	CD1	LEU- 148	4.29	0	Hydrophobic	false
C12	CG	MET- 149	4.49	0	Hydrophobic	false
N19	N	MET- 149	2.72	165.16	H-Bond (Protein Donor)	false
C23	CB	ASN- 152	4.3	0	Hydrophobic	false
C22	CG	GLN- 155	4.49	0	Hydrophobic	false
O32	NE2	GLN- 155	3.07	128.76	H-Bond (Protein Donor)	false
C12	CG2	VAL- 196	4.35	0	Hydrophobic	false
C16	CG1	VAL- 196	3.85	0	Hydrophobic	false
C1	CD1	LEU- 206	3.74	0	Hydrophobic	false
C3	CD1	LEU- 206	3.9	0	Hydrophobic	false
C2	CD2	LEU- 206	3.65	0	Hydrophobic	false