scPDB - 5ax3 entry

Protein Data Bank Entry:

PDB ID : 5ax3

Resolution :2.980 Å

Experimental Method : X-ray

Deposition Date : 2015-07-14

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 1
ID:	MK01_HUMAN
AC:	P28482
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

Chain Name:	Percentage of Residues within binding site
A	96 %
B	4 %

Ligand binding site composition:

B-Factor:	66.243
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.618	874.125

% Hydrophobic	% Polar
37.07	62.93
According to VolSite

Ligand :

HET Code:	5ID
Formula:	C11H13IN4O4
Molecular weight:	392.150 g/mol
DrugBank ID:	DB04604
Buried Surface Area:	61.36 %
Polar Surface area:	126.65 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
17.1194	-6.14595	-16.8019

Binding mode :

What is Poseview ?

2D View
3D View

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
C1'	CG2	ILE- 22	3.68	0	Hydrophobic	false
C1'	CG1	VAL- 30	4.28	0	Hydrophobic	false
C5	CB	ALA- 43	4.03	0	Hydrophobic	false
IAE	CD	LYS- 45	4.35	0	Hydrophobic	false
N6	O	ASP- 97	3.13	162.03	H-Bond (Ligand Donor)	false
N1	N	MET- 99	2.95	134.13	H-Bond (Protein Donor)	false
C3'	CB	ASP- 102	4.4	0	Hydrophobic	false
O3'	NZ	LYS- 105	2.96	154.05	H-Bond (Protein Donor)	false
O5'	O	SER- 144	3.3	167.05	H-Bond (Ligand Donor)	false
C5	CD1	LEU- 147	3.54	0	Hydrophobic	false
IAE	CD1	LEU- 147	4.44	0	Hydrophobic	false
C3'	CD2	LEU- 147	3.81	0	Hydrophobic	false
O2'	OE1	GLU- 360	2.73	155.29	H-Bond (Ligand Donor)	false