scPDB - 2o21 entry

Protein Data Bank Entry:

PDB ID : 2o21

Resolution : Å

Experimental Method : NMR

Deposition Date : 2006-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Apoptosis regulator Bcl-2
ID:	BCL2_HUMAN
AC:	P10415
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.609
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.626	421.875

% Hydrophobic	% Polar
57.60	42.40
According to VolSite

Ligand :

HET Code:	43B
Formula:	C36H30N4O5S3
Molecular weight:	694.842 g/mol
DrugBank ID:	-
Buried Surface Area:	51.75 %
Polar Surface area:	195.9 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	6
Aromatic rings:	6
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
3.76756	8.684	4.03571

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
S43	CB	ALA- 97	4.35	0	Hydrophobic	false
C49	CB	ALA- 97	3.98	0	Hydrophobic	false
C42	CB	ASP- 100	4.26	0	Hydrophobic	false
C44	CB	ASP- 100	3.63	0	Hydrophobic	false
C47	CD1	PHE- 101	3.45	0	Hydrophobic	false
C47	CB	PHE- 101	3.56	0	Hydrophobic	false
C3	CB	PHE- 109	4.04	0	Hydrophobic	false
C6	CB	PHE- 109	4.02	0	Hydrophobic	false
C2	CE	MET- 112	3.64	0	Hydrophobic	false
C4	CE	MET- 112	4.33	0	Hydrophobic	false
C3	CG1	VAL- 130	4.23	0	Hydrophobic	false
C8	CG1	VAL- 130	3.99	0	Hydrophobic	false
C9	CG	GLU- 133	4.07	0	Hydrophobic	false
C15	CD2	LEU- 134	3.79	0	Hydrophobic	false
C8	CD2	LEU- 134	3.87	0	Hydrophobic	false
N26	O	GLY- 142	3.14	158.31	H-Bond (Ligand Donor)	false
C23	CD	ARG- 143	4.41	0	Hydrophobic	false
C23	CG2	VAL- 145	4.43	0	Hydrophobic	false
C32	CG1	VAL- 145	4.39	0	Hydrophobic	false
C47	CG2	VAL- 145	3.72	0	Hydrophobic	false
C48	CB	VAL- 145	3.3	0	Hydrophobic	false
C49	CG1	VAL- 145	3.79	0	Hydrophobic	false
C15	CB	ALA- 146	3.67	0	Hydrophobic	false
C24	CB	ALA- 146	4.4	0	Hydrophobic	false
C5	CB	ALA- 146	3.22	0	Hydrophobic	false
C1	CB	GLU- 149	3.75	0	Hydrophobic	false
C3	CB	PHE- 150	3.49	0	Hydrophobic	false
C1	CG2	VAL- 153	4.31	0	Hydrophobic	false