scPDB - 4fhf entry

Protein Data Bank Entry:

PDB ID : 4fhf

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-06-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Spore photoproduct lyase
ID:	A4IQU1_GEOTN
AC:	A4IQU1
Organism:	Geobacillus thermodenitrificans
Reign:	Bacteria
TaxID:	420246
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	45.736
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.227	945.000

% Hydrophobic	% Polar
47.14	52.86
According to VolSite

Ligand :

HET Code:	0TT
Formula:	C20H28N4O10
Molecular weight:	484.457 g/mol
DrugBank ID:	-
Buried Surface Area:	55.98 %
Polar Surface area:	198.19 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	6
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-20.9317	0.990294	-23.5529

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
N2	O	LYS- 77	2.93	177.23	H-Bond (Ligand Donor)	false
CH	CB	SER- 79	4.26	0	Hydrophobic	false
O4	N	SER- 79	3.34	147.37	H-Bond (Protein Donor)	false
C3	CE2	TYR- 98	3.39	0	Hydrophobic	false
C8	CD1	TYR- 98	3.31	0	Hydrophobic	false
CA	CE1	TYR- 98	3.6	0	Hydrophobic	false
CA	CG2	THR- 102	3.92	0	Hydrophobic	false
CH	CG	GLU- 137	3.92	0	Hydrophobic	false
CH	CB	ALA- 140	4.48	0	Hydrophobic	false
CM	CB	ALA- 140	4.49	0	Hydrophobic	false
C1	CG1	VAL- 172	3.72	0	Hydrophobic	false
O6	NH2	ARG- 193	2.66	126.94	H-Bond (Protein Donor)	false
C4	CD	ARG- 273	3.84	0	Hydrophobic	false
N4	OH	TYR- 339	2.79	154.54	H-Bond (Ligand Donor)	false
C6	CG2	THR- 341	4.36	0	Hydrophobic	false