scPDB - 2c0o entry

Protein Data Bank Entry:

PDB ID : 2c0o

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2005-09-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase HCK
ID:	HCK_HUMAN
AC:	P08631
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	47.820
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.494	590.625

% Hydrophobic	% Polar
61.14	38.86
According to VolSite

Ligand :

HET Code:	L2G
Formula:	C34H40N9O3
Molecular weight:	622.740 g/mol
DrugBank ID:	-
Buried Surface Area:	59.82 %
Polar Surface area:	137.63 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	7
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
1.5388	62.04	13.7907

Binding mode :

What is Poseview ?

2D View
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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
C14	CB	LEU- 247	3.76	0	Hydrophobic	false
C2	CG1	VAL- 255	4.38	0	Hydrophobic	false
C6	CG2	VAL- 255	4.26	0	Hydrophobic	false
C14	CG1	VAL- 255	3.81	0	Hydrophobic	false
C2	CB	ALA- 267	3.98	0	Hydrophobic	false
C6	CB	ALA- 267	4.09	0	Hydrophobic	false
C15	CB	ALA- 267	3.67	0	Hydrophobic	false
C8	CB	LYS- 269	4.11	0	Hydrophobic	false
C15	CB	LYS- 269	4.01	0	Hydrophobic	false
DuAr	NZ	LYS- 269	3.74	150.1	Pi/Cation	false
C31	CB	ALA- 285	4.3	0	Hydrophobic	false
C29	CG	MET- 288	3.96	0	Hydrophobic	false
C25	CG1	VAL- 297	4.5	0	Hydrophobic	false
C24	CD1	LEU- 299	4.43	0	Hydrophobic	false
C25	CD1	LEU- 299	4.17	0	Hydrophobic	false
C29	CD2	LEU- 299	4.26	0	Hydrophobic	false
C30	CD1	ILE- 310	3.81	0	Hydrophobic	false
C8	CG2	THR- 312	3.76	0	Hydrophobic	false
C15	CG2	THR- 312	3.58	0	Hydrophobic	false
N5	O	GLU- 313	3.13	167.76	H-Bond (Ligand Donor)	false
N4	N	MET- 315	2.99	153.87	H-Bond (Protein Donor)	false
C16	CB	SER- 319	3.56	0	Hydrophobic	false
N7	OD2	ASP- 322	3.41	143.52	H-Bond (Ligand Donor)	false
N7	OD2	ASP- 322	3.41	0	Ionic (Ligand Cationic)	false
C2	CD1	LEU- 367	3.71	0	Hydrophobic	false
C7	CD1	LEU- 367	3.94	0	Hydrophobic	false
C13	CD2	LEU- 367	3.79	0	Hydrophobic	false
C9	CB	ALA- 377	3.84	0	Hydrophobic	false
O2	N	ASP- 378	2.9	160.79	H-Bond (Protein Donor)	false
C30	CB	LEU- 381	3.45	0	Hydrophobic	false