scPDB - 3inq entry

Protein Data Bank Entry:

PDB ID : 3inq

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-08-12

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	100 %

Ligand binding site composition:

B-Factor:	38.737
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.623	273.375

% Hydrophobic	% Polar
61.73	38.27
According to VolSite

Ligand :

HET Code:	X0J
Formula:	C42H48N6O5S2
Molecular weight:	780.998 g/mol
DrugBank ID:	-
Buried Surface Area:	47.23 %
Polar Surface area:	166.89 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	6
Aromatic rings:	5
Anionic atoms:	1
Cationic atoms:	3
Rule of Five Violation:	2
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
3.56513	-21.6694	14.0955

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
C42	CB	ALA- 93	4.43	0	Hydrophobic	false
S2	CG	GLU- 96	3.63	0	Hydrophobic	false
N6	OE1	GLU- 96	2.63	160.93	H-Bond (Ligand Donor)	false
N6	OE1	GLU- 96	2.63	0	Ionic (Ligand Cationic)	false
N6	OE2	GLU- 96	3.24	0	Ionic (Ligand Cationic)	false
C15	CE2	PHE- 97	3.77	0	Hydrophobic	false
C16	CE2	PHE- 97	4.12	0	Hydrophobic	false
C42	CB	PHE- 97	3.95	0	Hydrophobic	false
C41	CB	PHE- 97	3.85	0	Hydrophobic	false
C38	CD	ARG- 100	4.43	0	Hydrophobic	false
S2	CD	ARG- 100	3.91	0	Hydrophobic	false
C15	CD1	TYR- 101	3.71	0	Hydrophobic	false
C11	CD1	LEU- 108	4.46	0	Hydrophobic	false
C9	CG	LEU- 108	3.22	0	Hydrophobic	false
C1	CG	GLU- 129	3.97	0	Hydrophobic	false
C16	CD1	LEU- 130	4.06	0	Hydrophobic	false
C3	CB	ARG- 132	3.54	0	Hydrophobic	false
O3	N	GLY- 138	3.11	152.11	H-Bond (Protein Donor)	false
C23	CG	ARG- 139	3.9	0	Hydrophobic	false
C41	CG1	VAL- 141	3.95	0	Hydrophobic	false
C16	CB	ALA- 142	4.25	0	Hydrophobic	false
C31	CD1	TYR- 195	4.21	0	Hydrophobic	false
DuAr	DuAr	TYR- 195	3.85	0	Aromatic Face/Face	false