scPDB - 5eq1 entry

Protein Data Bank Entry:

PDB ID : 5eq1

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2015-11-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.680	4.680	4.680	0.000	4.680	1

List of CHEMBLId :

CHEMBL357021

Binding Site :

Uniprot Annotation

Name:	Peregrin
ID:	BRPF1_HUMAN
AC:	P55201
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:	37.289
Number of residues:	18
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.051	347.625

% Hydrophobic	% Polar
69.90	30.10
According to VolSite

Ligand :

HET Code:	BEA
Formula:	C9H7N3S
Molecular weight:	189.237 g/mol
DrugBank ID:	DB02891
Buried Surface Area:	52.18 %
Polar Surface area:	58.43 Å2

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

Mass center Coordinates

X	Y	Z
7.525	-11.3884	4.69815

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
C6	CG1	VAL- 657	4.07	0	Hydrophobic	false
C4	CG	PRO- 658	3.74	0	Hydrophobic	false
S	CG1	VAL- 662	4.25	0	Hydrophobic	false
C5	CG2	VAL- 662	4.15	0	Hydrophobic	false
S	CE2	TYR- 707	4.03	0	Hydrophobic	false
N3	ND2	ASN- 708	3	170.6	H-Bond (Protein Donor)	false
C2	CZ	PHE- 714	4.22	0	Hydrophobic	false
S	CE2	PHE- 714	3.65	0	Hydrophobic	false
C8	CE2	PHE- 714	3.38	0	Hydrophobic	false