scPDB - 2fhl entry

Protein Data Bank Entry:

PDB ID : 2fhl

Resolution :1.050 Å

Experimental Method : X-ray

Deposition Date : 2005-12-26

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
A	100 %

Ligand binding site composition:

B-Factor:	9.657
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.883	411.750

% Hydrophobic	% Polar
53.28	46.72
According to VolSite

Ligand :

HET Code:	BNI
Formula:	C16H20N4O4S
Molecular weight:	364.419 g/mol
DrugBank ID:	DB03549
Buried Surface Area:	65.93 %
Polar Surface area:	141.35 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
28.8954	57.1569	14.4196

Binding mode :

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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	ND2	ASN- 12	3.04	164.41	H-Bond (Protein Donor)	false
O3	OG	SER- 16	2.73	158.21	H-Bond (Protein Donor)	false
O3	OH	TYR- 33	2.71	169.15	H-Bond (Protein Donor)	false
C9	CG2	THR- 35	4.11	0	Hydrophobic	false
C7	CB	THR- 35	4.08	0	Hydrophobic	false
N2	OG1	THR- 35	2.93	170.84	H-Bond (Ligand Donor)	false
C9	CB	ALA- 38	4.08	0	Hydrophobic	false
O2	N	ASP- 39	2.86	158.15	H-Bond (Protein Donor)	false
C10	CD2	TRP- 68	3.94	0	Hydrophobic	false
C9	CE2	TRP- 68	3.62	0	Hydrophobic	false
S1	CZ2	TRP- 68	3.58	0	Hydrophobic	false
C9	CZ	PHE- 70	3.9	0	Hydrophobic	false
N17	OG	SER- 73	2.98	137.68	H-Bond (Ligand Donor)	false
C20	CB	SER- 73	3.59	0	Hydrophobic	false
S1	CG2	THR- 75	3.7	0	Hydrophobic	false
C6	CZ	PHE- 77	4.05	0	Hydrophobic	false
C6	CE2	TRP- 95	3.23	0	Hydrophobic	false
C8	CD2	LEU- 97	4.1	0	Hydrophobic	false
C2	CD2	LEU- 97	4.43	0	Hydrophobic	false
C24	CD2	LEU- 97	4.3	0	Hydrophobic	false
C21	CB	SER- 99	4.16	0	Hydrophobic	false
C23	NH2	ARG- 112	2.74	152.11	Weak HBond PROT	false
DuAr	CZ	ARG- 112	3.75	30.77	Pi/Cation	false
N1	OD1	ASN- 116	2.84	165.27	H-Bond (Ligand Donor)	false