scPDB - 4nie entry

Protein Data Bank Entry:

PDB ID : 4nie

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2013-11-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
A	98 %
B	2 %

Ligand binding site composition:

B-Factor:	21.703
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.306	2318.625

% Hydrophobic	% Polar
47.02	52.98
According to VolSite

Ligand :

HET Code:	NBH
Formula:	C27H33N2O3S
Molecular weight:	465.628 g/mol
DrugBank ID:	-
Buried Surface Area:	66.39 %
Polar Surface area:	76.06 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
22.3164	-6.2863	-9.153

Binding mode :

What is Poseview ?

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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
C25	CG	GLN- 286	4.01	0	Hydrophobic	false
C30	CB	GLN- 286	4.13	0	Hydrophobic	false
C25	CG	LEU- 287	3.51	0	Hydrophobic	false
C26	CD1	LEU- 287	3.33	0	Hydrophobic	false
C24	CD1	LEU- 287	3.77	0	Hydrophobic	false
O28	N	LEU- 287	3.12	145.66	H-Bond (Protein Donor)	false
C08	CZ3	TRP- 317	3.41	0	Hydrophobic	false
C09	CB	CYS- 320	3.73	0	Hydrophobic	false
C15	CB	HIS- 323	3.97	0	Hydrophobic	false
C01	CD1	LEU- 324	4.01	0	Hydrophobic	false
C10	CD2	LEU- 324	4.01	0	Hydrophobic	false
C31	CB	ALA- 327	4.35	0	Hydrophobic	false
C02	CE	MET- 358	4.15	0	Hydrophobic	false
C01	CG1	VAL- 361	3.88	0	Hydrophobic	false
C31	CG1	VAL- 361	4.41	0	Hydrophobic	false
C02	CD2	LEU- 362	3.72	0	Hydrophobic	false
C31	CB	ARG- 364	3.56	0	Hydrophobic	false
C02	SD	MET- 365	3.98	0	Hydrophobic	false
O29	NH1	ARG- 367	3.01	137.82	H-Bond (Protein Donor)	false
C23	CB	ALA- 368	3.41	0	Hydrophobic	false
C32	CG1	VAL- 376	4.14	0	Hydrophobic	false
N17	O	PHE- 377	3.04	168.38	H-Bond (Ligand Donor)	false
C20	CD2	PHE- 377	4.34	0	Hydrophobic	false
C32	CB	PHE- 378	4.41	0	Hydrophobic	false
C07	CD1	LEU- 391	3.96	0	Hydrophobic	false
C02	CD1	ILE- 400	3.97	0	Hydrophobic	false
O19	O	HOH- 735	2.89	179.98	H-Bond (Protein Donor)	false