scPDB - 4bcs entry

Protein Data Bank Entry:

PDB ID : 4bcs

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-10-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Avidin-related protein 4/5
ID:	AVR4_CHICK
AC:	P56734
Organism:	Gallus gallus
Reign:	Eukaryota
TaxID:	9031
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.964
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.866	374.625

% Hydrophobic	% Polar
55.86	44.14
According to VolSite

Ligand :

HET Code:	BTN
Formula:	C10H15N2O3S
Molecular weight:	243.303 g/mol
DrugBank ID:	DB00121
Buried Surface Area:	82.28 %
Polar Surface area:	106.55 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
82.1419	12.5906	14.9589

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
O3	OD2	ASP- 12	2.79	168.98	H-Bond (Protein Donor)	false
O3	OG	SER- 16	2.73	159.67	H-Bond (Protein Donor)	false
O3	OH	TYR- 33	2.89	173.12	H-Bond (Protein Donor)	false
C9	CG2	THR- 35	4.2	0	Hydrophobic	false
C7	CB	THR- 35	4.07	0	Hydrophobic	false
N2	OG1	THR- 35	2.97	176.02	H-Bond (Ligand Donor)	false
C9	CB	ALA- 38	4.47	0	Hydrophobic	false
O12	N	ASP- 39	2.97	175.77	H-Bond (Protein Donor)	false
C10	CD2	TRP- 68	3.79	0	Hydrophobic	false
C9	CE2	TRP- 68	3.51	0	Hydrophobic	false
S1	CZ2	TRP- 68	3.63	0	Hydrophobic	false
C9	CZ	PHE- 70	3.88	0	Hydrophobic	false
C10	CB	SER- 71	4.43	0	Hydrophobic	false
S1	CG2	THR- 75	3.69	0	Hydrophobic	false
C6	CZ	PHE- 77	4.07	0	Hydrophobic	false
C6	CE2	TRP- 95	3.36	0	Hydrophobic	false
C10	CD1	LEU- 97	4.45	0	Hydrophobic	false
C8	CD2	LEU- 97	4.06	0	Hydrophobic	false
C2	CD2	LEU- 97	4.4	0	Hydrophobic	false
N1	OD1	ASN- 116	2.82	171.39	H-Bond (Ligand Donor)	false