scPDB - 4bie entry

Protein Data Bank Entry:

PDB ID : 4bie

Resolution :2.360 Å

Experimental Method : X-ray

Deposition Date : 2013-04-10

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 kinase kinase 5
ID:	M3K5_HUMAN
AC:	Q99683
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.25

Chains:

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

Ligand binding site composition:

B-Factor:	41.492
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.772	428.625

% Hydrophobic	% Polar
42.52	57.48
According to VolSite

Ligand :

HET Code:	IE6
Formula:	C14H17N4O2S2
Molecular weight:	337.440 g/mol
DrugBank ID:	-
Buried Surface Area:	64.53 %
Polar Surface area:	139.1 Å2

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

Mass center Coordinates

X	Y	Z
-3.31177	7.25068	-23.2155

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
C04	CB	LEU- 686	4.13	0	Hydrophobic	false
C01	CD2	LEU- 686	4.48	0	Hydrophobic	false
S15	CG2	VAL- 694	3.73	0	Hydrophobic	false
C05	CG1	VAL- 694	4.22	0	Hydrophobic	false
C06	CB	ALA- 707	3.7	0	Hydrophobic	false
C06	CG2	VAL- 738	4.4	0	Hydrophobic	false
C06	CE	MET- 754	4.44	0	Hydrophobic	false
N08	N	VAL- 757	3	171	H-Bond (Protein Donor)	false
N10	O	VAL- 757	3.37	151.88	H-Bond (Ligand Donor)	false
C05	CD1	LEU- 810	3.51	0	Hydrophobic	false
C20	CB	ASP- 822	3.47	0	Hydrophobic	false
N22	OD2	ASP- 822	2.76	174.75	H-Bond (Ligand Donor)	false
N22	OD2	ASP- 822	2.76	0	Ionic (Ligand Cationic)	false
N10	O	HOH- 2043	3.36	140.82	H-Bond (Ligand Donor)	false
N22	O	HOH- 2066	3.27	122.53	H-Bond (Ligand Donor)	false