scPDB - 2bhw entry

Protein Data Bank Entry:

PDB ID : 2bhw

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2005-01-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chlorophyll a-b binding protein AB80, chloroplastic
ID:	CB22_PEA
AC:	P07371
Organism:	Pisum sativum
Reign:	Eukaryota
TaxID:	3888
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	83.827
Number of residues:	42
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	9
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.476	546.750

% Hydrophobic	% Polar
47.53	52.47
According to VolSite

Ligand :

HET Code:	LUX
Formula:	C40H72O2
Molecular weight:	584.998 g/mol
DrugBank ID:	-
Buried Surface Area:	36.25 %
Polar Surface area:	40.46 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
58.9559	57.4359	35.253

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
C16	CZ2	TRP- 46	3.94	0	Hydrophobic	false
C4	CE2	TRP- 46	3.91	0	Hydrophobic	false
O3	N	ALA- 49	3.05	164.79	H-Bond (Protein Donor)	false
C2	CB	ALA- 49	4.12	0	Hydrophobic	false
C2	CD1	LEU- 51	3.93	0	Hydrophobic	false
C17	CD1	LEU- 51	4.44	0	Hydrophobic	false
C40	CB	HIS- 68	4.31	0	Hydrophobic	false
C39	CE3	TRP- 71	4.34	0	Hydrophobic	false
C40	CB	TRP- 71	4.12	0	Hydrophobic	false
C40	CB	ALA- 72	4	0	Hydrophobic	false
C24	CE3	TRP- 97	4.06	0	Hydrophobic	false
C38	CE3	TRP- 97	3.67	0	Hydrophobic	false
O23	O	TRP- 97	2.91	151.9	H-Bond (Ligand Donor)	false
C20	CB	MET- 188	4.19	0	Hydrophobic	false
C20	CB	PHE- 192	3.7	0	Hydrophobic	false