scPDB - 2zm4 entry

Protein Data Bank Entry:

PDB ID : 2zm4

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2008-04-11

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 Lck
ID:	LCK_HUMAN
AC:	P06239
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:	2.853
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.971	405.000

% Hydrophobic	% Polar
60.00	40.00
According to VolSite

Ligand :

HET Code:	KSM
Formula:	C22H24ClN6
Molecular weight:	407.919 g/mol
DrugBank ID:	DB08057
Buried Surface Area:	54.54 %
Polar Surface area:	62.07 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
24.2476	35.6281	7.33886

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
C26	CD1	LEU- 251	4.29	0	Hydrophobic	false
C27	CG1	VAL- 259	3.94	0	Hydrophobic	false
C20	CB	LYS- 273	3.55	0	Hydrophobic	false
C15	CD	LYS- 273	3.43	0	Hydrophobic	false
CL24	CE	MET- 292	4.28	0	Hydrophobic	false
C13	SD	MET- 292	4.17	0	Hydrophobic	false
CL24	CG1	VAL- 301	3.29	0	Hydrophobic	false
C15	CG2	ILE- 314	4.09	0	Hydrophobic	false
C12	CG2	THR- 316	4.42	0	Hydrophobic	false
C16	CG2	THR- 316	4.27	0	Hydrophobic	false
C11	CB	THR- 316	4.14	0	Hydrophobic	false
N10	OG1	THR- 316	2.77	127.27	H-Bond (Ligand Donor)	false
N1	N	MET- 319	3	159.83	H-Bond (Protein Donor)	false
C31	CB	SER- 323	4.26	0	Hydrophobic	false
N33	OD2	ASP- 326	3.71	0	Ionic (Ligand Cationic)	false
C26	CD2	LEU- 371	4.39	0	Hydrophobic	false
C6	CD1	LEU- 371	3.89	0	Hydrophobic	false
CL24	CB	ALA- 381	3.42	0	Hydrophobic	false