scPDB - 3mtl entry

Protein Data Bank Entry:

PDB ID : 3mtl

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2010-04-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cyclin-dependent kinase 16
ID:	CDK16_HUMAN
AC:	Q00536
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.22

Chains:

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

Ligand binding site composition:

B-Factor:	66.785
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.157	388.125

% Hydrophobic	% Polar
64.35	35.65
According to VolSite

Ligand :

HET Code:	FEF
Formula:	C20H19N3O4
Molecular weight:	365.383 g/mol
DrugBank ID:	DB07766
Buried Surface Area:	72 %
Polar Surface area:	103.18 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-9.82119	-24.9362	15.7249

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
CAD	CB	LEU- 171	3.95	0	Hydrophobic	false
CAF	CD2	LEU- 171	3.79	0	Hydrophobic	false
CAY	CG1	VAL- 179	3.76	0	Hydrophobic	false
CAM	CG2	VAL- 179	4.08	0	Hydrophobic	false
CAS	CB	ALA- 192	4.11	0	Hydrophobic	false
CBA	CB	ALA- 192	4.12	0	Hydrophobic	false
CBA	CG2	VAL- 224	3.68	0	Hydrophobic	false
CBA	CB	PHE- 240	3.79	0	Hydrophobic	false
NAU	O	GLU- 241	3.08	145.67	H-Bond (Ligand Donor)	false
OAV	N	LEU- 243	2.88	158.39	H-Bond (Protein Donor)	false
NAH	O	LEU- 243	2.89	135.55	H-Bond (Ligand Donor)	false
CAA	CB	ASP- 246	4.12	0	Hydrophobic	false
CAO	CB	GLN- 290	3.65	0	Hydrophobic	false
CAS	CD1	LEU- 293	3.84	0	Hydrophobic	false
CAD	CD2	LEU- 293	3.88	0	Hydrophobic	false
CAY	CB	ALA- 303	4.05	0	Hydrophobic	false
CAZ	CB	ASP- 304	4.22	0	Hydrophobic	false
CAM	CG	PHE- 305	4.48	0	Hydrophobic	false
CAN	CD1	PHE- 305	3.87	0	Hydrophobic	false