scPDB - 4q0k entry

Protein Data Bank Entry:

PDB ID : 4q0k

Resolution :1.340 Å

Experimental Method : X-ray

Deposition Date : 2014-04-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phytohormone-binding protein
ID:	PHBP_MEDTR
AC:	G7J032
Organism:	Medicago truncatula
Reign:	Eukaryota
TaxID:	3880
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	14.903
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.313	722.250

% Hydrophobic	% Polar
51.87	48.13
According to VolSite

Ligand :

HET Code:	GA3
Formula:	C19H21O6
Molecular weight:	345.366 g/mol
DrugBank ID:	DB07814
Buried Surface Area:	65.43 %
Polar Surface area:	106.89 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
2.33156	23.2907	33.9288

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
O31	NE2	GLN- 22	3.17	149.37	H-Bond (Protein Donor)	false
C3	CD1	ILE- 26	4.39	0	Hydrophobic	false
C11	CD1	LEU- 34	3.71	0	Hydrophobic	false
C12	CG2	ILE- 37	3.94	0	Hydrophobic	false
C11	CG2	VAL- 38	4.05	0	Hydrophobic	false
C3	CZ	PHE- 56	4.42	0	Hydrophobic	false
C12	CE1	PHE- 58	3.84	0	Hydrophobic	false
O91	NE2	GLN- 68	3.08	140.25	H-Bond (Protein Donor)	false
C3	CD2	LEU- 84	4.49	0	Hydrophobic	false
C18	CB	THR- 101	4.17	0	Hydrophobic	false
C3	CE2	PHE- 103	4.48	0	Hydrophobic	false
C18	CE2	PHE- 103	4.13	0	Hydrophobic	false
C15	CB	SER- 140	4.23	0	Hydrophobic	false
O71	OG1	THR- 141	3.48	132.74	H-Bond (Protein Donor)	false
O72	OG1	THR- 141	2.67	173.47	H-Bond (Protein Donor)	false
C5	CD2	TYR- 144	4.42	0	Hydrophobic	false
C15	CB	TYR- 144	4.03	0	Hydrophobic	false
C3	CE2	TYR- 144	4.44	0	Hydrophobic	false
O13	O	HOH- 429	2.73	161.89	H-Bond (Ligand Donor)	false