scPDB - 3zk6 entry

Protein Data Bank Entry:

PDB ID : 3zk6

Resolution :2.480 Å

Experimental Method : X-ray

Deposition Date : 2013-01-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bcl-2-like protein 1
ID:	B2CL1_HUMAN
AC:	Q07817
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	37 %
B	63 %

Ligand binding site composition:

B-Factor:	59.636
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.872	624.375

% Hydrophobic	% Polar
57.30	42.70
According to VolSite

Ligand :

HET Code:	H1I
Formula:	C31H30N4O4S2
Molecular weight:	586.724 g/mol
DrugBank ID:	-
Buried Surface Area:	59.91 %
Polar Surface area:	150.27 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
17.542	53.8302	-1.40517

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
C37	CB	ALA- 93	4.44	0	Hydrophobic	false
C37	CB	GLU- 96	4.5	0	Hydrophobic	false
S9	CZ	PHE- 97	4.21	0	Hydrophobic	false
C32	CD1	PHE- 97	3.54	0	Hydrophobic	false
C38	CB	PHE- 97	3.9	0	Hydrophobic	false
C30	CG	TYR- 101	3.73	0	Hydrophobic	false
C29	CD1	TYR- 101	3.91	0	Hydrophobic	false
C32	CD2	TYR- 101	3.89	0	Hydrophobic	false
C2	CD	ARG- 102	3.77	0	Hydrophobic	false
C3	CG	ARG- 102	3.63	0	Hydrophobic	false
C13	CB	ALA- 104	4.47	0	Hydrophobic	false
C13	CB	PHE- 105	4.13	0	Hydrophobic	false
C28	CZ	PHE- 105	3.96	0	Hydrophobic	false
C19	CZ	PHE- 105	3.34	0	Hydrophobic	false
N10	O	SER- 106	2.63	127.78	H-Bond (Ligand Donor)	false
C13	CB	SER- 106	3.58	0	Hydrophobic	false
N7	N	LEU- 108	2.89	174.42	H-Bond (Protein Donor)	false
C13	CG	LEU- 108	3.92	0	Hydrophobic	false
C6	CG2	THR- 109	3.48	0	Hydrophobic	false
S9	CD2	LEU- 130	4.41	0	Hydrophobic	false
C20	CD2	LEU- 130	4.32	0	Hydrophobic	false
O26	ND2	ASN- 136	3.49	153.09	H-Bond (Protein Donor)	false
O26	NH2	ARG- 139	2.72	129.85	H-Bond (Protein Donor)	false
C23	CG	ARG- 139	3.74	0	Hydrophobic	false
C20	CB	ALA- 142	3.95	0	Hydrophobic	false
C3	CB	SER- 145	4.23	0	Hydrophobic	false
C1	CB	ALA- 149	3.82	0	Hydrophobic	false
C35	CE1	TYR- 195	3.25	0	Hydrophobic	false