scPDB - 4k5y entry

Protein Data Bank Entry:

PDB ID : 4k5y

Resolution :2.980 Å

Experimental Method : X-ray

Deposition Date : 2013-04-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Corticotropin-releasing factor receptor 1
ID:	CRFR1_HUMAN
AC:	P34998
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.678	469.125

% Hydrophobic	% Polar
76.26	23.74
According to VolSite

Ligand :

HET Code:	1Q5
Formula:	C21H31N2O
Molecular weight:	327.484 g/mol
DrugBank ID:	-
Buried Surface Area:	70.77 %
Polar Surface area:	35.4 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-42.317	-11.6173	81.9992

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
C24	CZ	PHE- 162	3.79	0	Hydrophobic	false
C20	CZ	PHE- 203	3.69	0	Hydrophobic	false
C23	CE1	PHE- 203	3.38	0	Hydrophobic	false
C18	CB	MET- 206	3.72	0	Hydrophobic	false
C14	CB	MET- 206	3.71	0	Hydrophobic	false
C9	SD	MET- 206	3.86	0	Hydrophobic	false
C24	CG	MET- 206	4.11	0	Hydrophobic	false
C15	CG	MET- 206	3.96	0	Hydrophobic	false
C9	CB	GLU- 209	4.28	0	Hydrophobic	false
C18	CD1	LEU- 280	3.85	0	Hydrophobic	false
C14	CD1	LEU- 280	3.99	0	Hydrophobic	false
C22	CD1	LEU- 280	4.18	0	Hydrophobic	false
C18	CB	ASN- 283	4.09	0	Hydrophobic	false
C5	CB	ASN- 283	4.08	0	Hydrophobic	false
N12	ND2	ASN- 283	2.88	136.01	H-Bond (Protein Donor)	false
C8	CE1	PHE- 284	3.74	0	Hydrophobic	false
C7	CB	PHE- 286	4.17	0	Hydrophobic	false
C7	CB	LEU- 287	4.49	0	Hydrophobic	false
C8	CD2	LEU- 287	4.14	0	Hydrophobic	false
C5	CB	LEU- 287	3.91	0	Hydrophobic	false
C7	CD1	ILE- 290	3.97	0	Hydrophobic	false
C1	CG2	THR- 316	3.3	0	Hydrophobic	false
C1	CG2	THR- 316	3.3	0	Hydrophobic	false
C17	CG	LEU- 319	4.17	0	Hydrophobic	false
C8	CD1	LEU- 320	4.12	0	Hydrophobic	false
C22	CD1	LEU- 320	3.68	0	Hydrophobic	false
C17	CD1	LEU- 320	4.19	0	Hydrophobic	false
C17	CD1	LEU- 323	3.55	0	Hydrophobic	false
C24	CD1	LEU- 323	3.9	0	Hydrophobic	false
C21	CB	LEU- 323	3.9	0	Hydrophobic	false
C23	CE2	TYR- 327	3.53	0	Hydrophobic	false
C9	CZ	PHE- 362	4.37	0	Hydrophobic	false