scPDB - 2q4w entry

Protein Data Bank Entry:

PDB ID : 2q4w

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2007-05-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytokinin dehydrogenase 7
ID:	CKX7_ARATH
AC:	Q9FUJ1
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	1.5.99.12

Chains:

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

Ligand binding site composition:

B-Factor:	13.399
Number of residues:	65
Including
Standard Amino Acids:	61
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.298	1474.875

% Hydrophobic	% Polar
56.98	43.02
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	72.97 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
35.4528	10.5951	163.146

Binding mode :

What is Poseview ?

2D View
3D View

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
C7M	CE2	PHE- 54	4.11	0	Hydrophobic	false
C8M	CE2	PHE- 54	3.43	0	Hydrophobic	false
O2A	N	GLY- 93	3.34	152.26	H-Bond (Protein Donor)	false
O2P	N	ASN- 94	2.74	135.64	H-Bond (Protein Donor)	false
O2P	N	HIS- 96	3.07	138.49	H-Bond (Protein Donor)	false
C4'	CB	HIS- 96	3.38	0	Hydrophobic	false
O1A	N	SER- 97	3.12	133.83	H-Bond (Protein Donor)	false
C8M	CD1	ILE- 98	4.06	0	Hydrophobic	false
C3B	CB	GLN- 101	3.85	0	Hydrophobic	false
C2B	CB	ALA- 102	3.39	0	Hydrophobic	false
C6	CB	TYR- 163	4.47	0	Hydrophobic	false
C4'	CD2	LEU- 166	3.33	0	Hydrophobic	false
O1P	OG1	THR- 167	2.82	168.13	H-Bond (Protein Donor)	false
O1P	N	THR- 167	2.71	165.63	H-Bond (Protein Donor)	false
C4B	CB	SER- 173	4.44	0	Hydrophobic	false
O2	N	VAL- 177	3.47	162.88	H-Bond (Protein Donor)	false
N3	O	VAL- 177	3.12	152.74	H-Bond (Ligand Donor)	false
N6A	O	ILE- 228	3.19	168.75	H-Bond (Ligand Donor)	false
N1A	N	ILE- 228	2.9	174.88	H-Bond (Protein Donor)	false
C7M	CE2	TRP- 382	3.68	0	Hydrophobic	false
C8M	CE2	TRP- 382	3.82	0	Hydrophobic	false
C7	CH2	TRP- 382	3.15	0	Hydrophobic	false
O2	OH	TYR- 479	2.63	158.24	H-Bond (Protein Donor)	false
C1'	CD1	LEU- 480	3.6	0	Hydrophobic	false
O3B	OG	SER- 514	3.45	154.22	H-Bond (Ligand Donor)	false
O3B	NE2	GLN- 517	2.89	147.53	H-Bond (Protein Donor)	false