scPDB - 3w1f entry

Protein Data Bank Entry:

PDB ID : 3w1f

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-11-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dual specificity protein kinase TTK
ID:	TTK_HUMAN
AC:	P33981
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.12.1

Chains:

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

Ligand binding site composition:

B-Factor:	67.319
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.652	519.750

% Hydrophobic	% Polar
68.83	31.17
According to VolSite

Ligand :

HET Code:	1O5
Formula:	C20H21N5O3S
Molecular weight:	411.477 g/mol
DrugBank ID:	-
Buried Surface Area:	64.64 %
Polar Surface area:	124.27 Å2

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

Mass center Coordinates

X	Y	Z
0.967966	-34.5949	-10.8119

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
O3	NZ	LYS- 529	2.92	147.96	H-Bond (Protein Donor)	false
C8	CD1	ILE- 531	4.26	0	Hydrophobic	false
C12	CG2	ILE- 531	3.86	0	Hydrophobic	false
C11	CD1	ILE- 531	3.62	0	Hydrophobic	false
C1	CG2	VAL- 539	3.79	0	Hydrophobic	false
C3	CG1	VAL- 539	4.07	0	Hydrophobic	false
O2	NE2	GLN- 541	2.92	134.29	H-Bond (Protein Donor)	false
C6	CB	ALA- 551	3.53	0	Hydrophobic	false
N5	NZ	LYS- 553	3.13	155.36	H-Bond (Protein Donor)	false
C19	CD2	LEU- 575	3.86	0	Hydrophobic	false
C5	CD1	ILE- 586	4.31	0	Hydrophobic	false
C5	SD	MET- 602	4.42	0	Hydrophobic	false
C19	SD	MET- 602	3.65	0	Hydrophobic	false
N1	O	GLU- 603	2.69	171.66	H-Bond (Ligand Donor)	false
C11	SG	CYS- 604	4.11	0	Hydrophobic	false
N3	O	GLY- 605	3.08	142.99	H-Bond (Ligand Donor)	false
N2	N	GLY- 605	3.04	157.83	H-Bond (Protein Donor)	false
C6	CD2	LEU- 654	4.07	0	Hydrophobic	false
C16	CD1	LEU- 654	3.47	0	Hydrophobic	false
C8	CD1	LEU- 654	3.79	0	Hydrophobic	false
C2	CD1	ILE- 663	4.34	0	Hydrophobic	false
C19	CG2	ILE- 663	4.44	0	Hydrophobic	false
C3	CD1	ILE- 663	3.76	0	Hydrophobic	false
C1	CB	MET- 671	3.72	0	Hydrophobic	false
C1	CG	PRO- 673	4.15	0	Hydrophobic	false