scPDB - 3qjm entry

Protein Data Bank Entry:

PDB ID : 3qjm

Resolution :2.310 Å

Experimental Method : X-ray

Deposition Date : 2011-01-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	SH3 and multiple ankyrin repeat domains protein 1
ID:	SHAN1_RAT
AC:	Q9WV48
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	22.759
Number of residues:	20
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.128	280.125

% Hydrophobic	% Polar
51.81	48.19
According to VolSite

Ligand :

HET Code:	ASP_GLU_THR_ASN_LEU
Formula:	C23H36N6O12
Molecular weight:	588.565 g/mol
DrugBank ID:	-
Buried Surface Area:	40.2 %
Polar Surface area:	327.75 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	7
Rings:	0
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	19

Mass center Coordinates

X	Y	Z
2.943	30.8014	-72.6266

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
O	N	PHE- 674	2.62	149.64	H-Bond (Protein Donor)	false
OXT	N	GLY- 675	2.81	136.84	H-Bond (Protein Donor)	false
N	O	PHE- 676	2.77	166.05	H-Bond (Ligand Donor)	false
CB	CE1	PHE- 676	3.99	0	Hydrophobic	false
CD1	CE1	PHE- 676	3.99	0	Hydrophobic	false
OXT	N	PHE- 676	3.16	166.54	H-Bond (Protein Donor)	false
CB	CG2	VAL- 677	4.46	0	Hydrophobic	false
CB	CG1	VAL- 677	3.88	0	Hydrophobic	false
N	O	LEU- 678	2.99	162.5	H-Bond (Ligand Donor)	false
O	N	LEU- 678	2.9	157.31	H-Bond (Protein Donor)	false
CD1	CB	LEU- 678	4.1	0	Hydrophobic	false
CG	CD	ARG- 679	4.06	0	Hydrophobic	false
N	O	GLY- 680	3.13	136.41	H-Bond (Ligand Donor)	false
O	N	GLY- 680	3.15	154.45	H-Bond (Protein Donor)	false
CB	CB	HIS- 735	4.44	0	Hydrophobic	false
CD1	CG2	VAL- 739	4.36	0	Hydrophobic	false
CB	CG2	VAL- 739	3.62	0	Hydrophobic	false
CD1	CD1	ILE- 742	3.9	0	Hydrophobic	false
CD2	CG	ARG- 743	4.1	0	Hydrophobic	false