scPDB - 4nb6 entry

Protein Data Bank Entry:

PDB ID : 4nb6

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2013-10-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.290	7.290	7.290	0.000	7.290	2

List of CHEMBLId :

CHEMBL62136

Binding Site :

Uniprot Annotation

Name:	Nuclear receptor ROR-gamma
ID:	RORG_HUMAN
AC:	P51449
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	75.845
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.021	799.875

% Hydrophobic	% Polar
69.20	30.80
According to VolSite

Ligand :

HET Code:	444
Formula:	C17H12F9NO3S
Molecular weight:	481.333 g/mol
DrugBank ID:	DB07080
Buried Surface Area:	67.17 %
Polar Surface area:	65.98 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
34.0318	-7.54	26.0343

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
C34	CZ3	TRP- 296	4.06	0	Hydrophobic	false
F36	CH2	TRP- 296	3.74	0	Hydrophobic	false
F35	CE3	TRP- 296	3.71	0	Hydrophobic	false
F41	CZ3	TRP- 296	3.46	0	Hydrophobic	false
F35	CB	CYS- 299	3.84	0	Hydrophobic	false
C27	CB	CYS- 299	3.72	0	Hydrophobic	false
F21	CB	HIS- 302	3.9	0	Hydrophobic	false
F22	CD1	LEU- 303	3.77	0	Hydrophobic	false
C23	CD1	LEU- 303	4.47	0	Hydrophobic	false
F39	CD2	LEU- 303	3.44	0	Hydrophobic	false
C28	CB	LEU- 303	3.99	0	Hydrophobic	false
F22	CB	ALA- 306	3.4	0	Hydrophobic	false
F39	CE	MET- 337	3.59	0	Hydrophobic	false
F40	CE	MET- 337	4.5	0	Hydrophobic	false
F20	CG1	VAL- 340	3.35	0	Hydrophobic	false
C16	SD	MET- 344	3.5	0	Hydrophobic	false
C24	SD	MET- 344	3.73	0	Hydrophobic	false
F20	CG	MET- 344	3.46	0	Hydrophobic	false
C02	CE	MET- 344	3.49	0	Hydrophobic	false
C03	CG1	VAL- 355	3.68	0	Hydrophobic	false
C04	CZ	PHE- 367	3.36	0	Hydrophobic	false
F37	CD1	LEU- 370	4.19	0	Hydrophobic	false
F36	CD2	LEU- 375	3.24	0	Hydrophobic	false
C05	CD1	ILE- 376	4.49	0	Hydrophobic	false
F37	CD1	ILE- 376	4.07	0	Hydrophobic	false
C25	CD1	ILE- 379	3.89	0	Hydrophobic	false
F37	CD1	ILE- 379	4.11	0	Hydrophobic	false
O42	ND1	HIS- 458	3.27	144.09	H-Bond (Protein Donor)	false
F40	CB	HIS- 458	3.7	0	Hydrophobic	false
F40	CB	LEU- 462	4.12	0	Hydrophobic	false
F41	CB	LEU- 462	4.33	0	Hydrophobic	false
C38	CD1	LEU- 462	4.12	0	Hydrophobic	false