scPDB - 4idt entry

Protein Data Bank Entry:

PDB ID : 4idt

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-12-13

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_HUMAN
AC:	Q99558
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:	25.527
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.872	486.000

% Hydrophobic	% Polar
43.75	56.25
According to VolSite

Ligand :

HET Code:	T28
Formula:	C15H13BrN4
Molecular weight:	329.195 g/mol
DrugBank ID:	-
Buried Surface Area:	77.13 %
Polar Surface area:	67.59 Å2

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

Mass center Coordinates

X	Y	Z
76.2729	45.6464	136.763

Binding mode :

What is Poseview ?

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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	CD1	LEU- 406	4.03	0	Hydrophobic	false
C14	CD2	LEU- 406	3.86	0	Hydrophobic	false
C12	CG2	VAL- 414	3.66	0	Hydrophobic	false
C6	CG2	VAL- 414	3.8	0	Hydrophobic	false
BR1	CD	LYS- 429	3.9	0	Hydrophobic	false
BR1	SD	MET- 469	3.71	0	Hydrophobic	false
N20	O	GLU- 470	2.93	152.51	H-Bond (Ligand Donor)	false
N19	N	LEU- 472	3.21	170.82	H-Bond (Protein Donor)	false
C16	CB	SER- 476	3.89	0	Hydrophobic	false
C6	CD2	LEU- 522	4.23	0	Hydrophobic	false
C2	CD1	LEU- 522	4.26	0	Hydrophobic	false
C7	CG	LEU- 522	4.1	0	Hydrophobic	false
C16	CD1	LEU- 522	4.24	0	Hydrophobic	false
C12	SG	CYS- 533	3.72	0	Hydrophobic	false
C6	SG	CYS- 533	3.84	0	Hydrophobic	false
C17	SG	CYS- 533	4.05	0	Hydrophobic	false
C17	CB	ASP- 534	3.82	0	Hydrophobic	false
BR1	CB	ASP- 534	3.68	0	Hydrophobic	false