scPDB - 2c0i entry

Protein Data Bank Entry:

PDB ID : 2c0i

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2005-09-03

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
B	100 %

Ligand binding site composition:

B-Factor:	46.990
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.581	1258.875

% Hydrophobic	% Polar
57.37	42.63
According to VolSite

Ligand :

HET Code:	L1G
Formula:	C33H40N9O2
Molecular weight:	594.730 g/mol
DrugBank ID:	-
Buried Surface Area:	58.3 %
Polar Surface area:	120.56 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
11.8738	74.1674	75.564

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
C10	CD1	LEU- 247	4.38	0	Hydrophobic	false
C16	CB	LEU- 247	3.78	0	Hydrophobic	false
C2	CG1	VAL- 255	4.16	0	Hydrophobic	false
C6	CG1	VAL- 255	4.08	0	Hydrophobic	false
C13	CG1	VAL- 255	3.75	0	Hydrophobic	false
C2	CB	ALA- 267	4.12	0	Hydrophobic	false
C6	CB	ALA- 267	4.22	0	Hydrophobic	false
C15	CB	ALA- 267	3.86	0	Hydrophobic	false
C8	CB	LYS- 269	4.02	0	Hydrophobic	false
C15	CB	LYS- 269	3.66	0	Hydrophobic	false
C29	CG	MET- 288	4.23	0	Hydrophobic	false
C30	CD1	ILE- 310	3.54	0	Hydrophobic	false
C8	CG2	THR- 312	3.84	0	Hydrophobic	false
C15	CG2	THR- 312	3.7	0	Hydrophobic	false
N5	O	GLU- 313	3.01	168.55	H-Bond (Ligand Donor)	false
N4	N	MET- 315	2.92	163.12	H-Bond (Protein Donor)	false
C17	CB	SER- 319	3.79	0	Hydrophobic	false
N7	OD2	ASP- 322	3.98	0	Ionic (Ligand Cationic)	false
N9	OD1	ASP- 322	3.36	0	Ionic (Ligand Cationic)	false
N9	OD2	ASP- 322	2.61	0	Ionic (Ligand Cationic)	false
N9	OD1	ASP- 322	3.36	140.14	H-Bond (Ligand Donor)	false
N9	OD2	ASP- 322	2.61	161.25	H-Bond (Ligand Donor)	false
C2	CD1	LEU- 367	3.42	0	Hydrophobic	false
C3	CD1	LEU- 367	3.82	0	Hydrophobic	false
C14	CD2	LEU- 367	3.91	0	Hydrophobic	false
C9	CB	ALA- 377	3.69	0	Hydrophobic	false
O2	N	ASP- 378	2.81	150.62	H-Bond (Protein Donor)	false
C30	CD1	LEU- 381	3.48	0	Hydrophobic	false