scPDB - 1pmn entry

Protein Data Bank Entry:

PDB ID : 1pmn

Resolution :2.200 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:	25.221
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.292	1478.250

% Hydrophobic	% Polar
47.03	52.97
According to VolSite

Ligand :

HET Code:	984
Formula:	C25H31Cl2N6
Molecular weight:	486.460 g/mol
DrugBank ID:	DB03084
Buried Surface Area:	60.86 %
Polar Surface area:	60.07 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
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
22.1447	10.7095	31.9381

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
C7	CG1	ILE- 70	4.32	0	Hydrophobic	false
C21	CG2	VAL- 78	3.98	0	Hydrophobic	false
C37	CG2	VAL- 78	4.1	0	Hydrophobic	false
C37	CB	ALA- 91	4.28	0	Hydrophobic	false
CL45	CB	ALA- 91	3.75	0	Hydrophobic	false
C47	CB	ALA- 91	3.76	0	Hydrophobic	false
CL45	CB	LYS- 93	3.94	0	Hydrophobic	false
C41	CD	LYS- 93	3.99	0	Hydrophobic	false
C38	CB	LYS- 93	3.75	0	Hydrophobic	false
C40	CD	LYS- 93	3.93	0	Hydrophobic	false
CL46	CD1	ILE- 124	3.68	0	Hydrophobic	false
C40	CD1	ILE- 124	3.49	0	Hydrophobic	false
CL46	CD2	LEU- 126	3.4	0	Hydrophobic	false
CL46	CB	LEU- 144	3.28	0	Hydrophobic	false
CL46	CB	MET- 146	4.35	0	Hydrophobic	false
C47	SD	MET- 146	4.03	0	Hydrophobic	false
CL45	CG	MET- 146	3.68	0	Hydrophobic	false
C39	SD	MET- 146	3.84	0	Hydrophobic	false
C37	SD	MET- 146	4.18	0	Hydrophobic	false
N49	N	MET- 149	3	149.18	H-Bond (Protein Donor)	false
C55	CB	MET- 149	4.28	0	Hydrophobic	false
C6	CG1	VAL- 196	4.4	0	Hydrophobic	false
C55	CG1	VAL- 196	4.18	0	Hydrophobic	false
C17	CD1	LEU- 206	4.04	0	Hydrophobic	false
C47	CD2	LEU- 206	4.32	0	Hydrophobic	false
C41	CD2	LEU- 206	4.04	0	Hydrophobic	false