scPDB - 4g3e entry

Protein Data Bank Entry:

PDB ID : 4g3e

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-07-13

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 14
ID:	M3K14_MOUSE
AC:	Q9WUL6
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.11.25

Chains:

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

Ligand binding site composition:

B-Factor:	35.910
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.180	688.500

% Hydrophobic	% Polar
52.94	47.06
According to VolSite

Ligand :

HET Code:	0WC
Formula:	C19H16ClN5OS
Molecular weight:	397.881 g/mol
DrugBank ID:	-
Buried Surface Area:	77.07 %
Polar Surface area:	116.4 Å2

Number of
H-Bond Acceptors:	6
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
51.9975	29.3456	-0.131333

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
CL	CG	ARG- 410	4.42	0	Hydrophobic	false
C11	CB	ARG- 410	3.75	0	Hydrophobic	false
C10	CG2	VAL- 416	4.31	0	Hydrophobic	false
C13	CG1	VAL- 416	3.77	0	Hydrophobic	false
C11	CG1	VAL- 416	4.15	0	Hydrophobic	false
C8	CG2	VAL- 416	3.66	0	Hydrophobic	false
C7	CD	LYS- 431	4.39	0	Hydrophobic	false
C1	CB	LYS- 431	3.94	0	Hydrophobic	false
C4	CD	LYS- 431	3.99	0	Hydrophobic	false
O3	OE2	GLU- 442	2.93	136.02	H-Bond (Ligand Donor)	false
S27	SG	CYS- 446	4.02	0	Hydrophobic	false
S27	CD1	LEU- 457	4.1	0	Hydrophobic	false
C1	CG2	ILE- 469	3.27	0	Hydrophobic	false
S27	CG2	ILE- 469	4.5	0	Hydrophobic	false
S27	SD	MET- 471	4.09	0	Hydrophobic	false
C4	SD	MET- 471	3.54	0	Hydrophobic	false
C14	CE	MET- 471	3.66	0	Hydrophobic	false
C1	SD	MET- 471	3.54	0	Hydrophobic	false
N18	O	GLU- 472	2.75	164.36	H-Bond (Ligand Donor)	false
N19	N	LEU- 474	3.26	160.39	H-Bond (Protein Donor)	false
C21	CD1	LEU- 524	3.65	0	Hydrophobic	false
C11	CD2	LEU- 524	4.28	0	Hydrophobic	false
CL	CD2	LEU- 524	4.16	0	Hydrophobic	false
C14	CD1	LEU- 524	4.35	0	Hydrophobic	false
C5	CB	CYS- 535	4.17	0	Hydrophobic	false
C14	SG	CYS- 535	3.83	0	Hydrophobic	false
N24	N	ASP- 536	2.88	149.54	H-Bond (Protein Donor)	false
C5	CB	ASP- 536	3.96	0	Hydrophobic	false
C7	CB	ASP- 536	3.56	0	Hydrophobic	false
O3	N	PHE- 537	3.41	149.11	H-Bond (Protein Donor)	false