scPDB - 4bib entry

Protein Data Bank Entry:

PDB ID : 4bib

Resolution :2.430 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
B	100 %

Ligand binding site composition:

B-Factor:	52.264
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.103	793.125

% Hydrophobic	% Polar
50.64	49.36
According to VolSite

Ligand :

HET Code:	IEO
Formula:	C15H17N4O2
Molecular weight:	285.321 g/mol
DrugBank ID:	-
Buried Surface Area:	62.45 %
Polar Surface area:	108.51 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-50.5881	11.9163	-6.19595

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
C02	CD1	LEU- 686	3.74	0	Hydrophobic	false
C03	CB	LEU- 686	3.71	0	Hydrophobic	false
C10	CG2	VAL- 694	4.23	0	Hydrophobic	false
C11	CG1	VAL- 694	3.92	0	Hydrophobic	false
C14	CB	ALA- 707	4.27	0	Hydrophobic	false
N01	O	VAL- 757	2.98	162.58	H-Bond (Ligand Donor)	false
O01	N	VAL- 757	2.69	177.18	H-Bond (Protein Donor)	false
C14	CD1	LEU- 810	3.47	0	Hydrophobic	false
C03	CD2	LEU- 810	3.92	0	Hydrophobic	false
C11	CD1	LEU- 810	3.8	0	Hydrophobic	false
N02	OD1	ASP- 822	2.88	0	Ionic (Ligand Cationic)	false