scPDB - 1f8f entry

Protein Data Bank Entry:

PDB ID : 1f8f

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2000-06-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Benzyl alcohol dehydrogenase
ID:	Q59096_ACICA
AC:	Q59096
Organism:	Acinetobacter calcoaceticus
Reign:	Bacteria
TaxID:	471
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.514
Number of residues:	48
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.221	1377.000

% Hydrophobic	% Polar
45.34	54.66
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	53.06 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
22.68	32.1158	10.1836

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
O2D	ND1	HIS- 45	3.44	158.2	H-Bond (Protein Donor)	false
C2D	CB	HIS- 45	4.07	0	Hydrophobic	false
O2D	OG1	THR- 46	3.18	160.37	H-Bond (Ligand Donor)	false
O1N	N	VAL- 202	2.97	166.79	H-Bond (Protein Donor)	false
C6N	CG2	VAL- 202	3.93	0	Hydrophobic	false
C5D	CG2	VAL- 202	3.45	0	Hydrophobic	false
O3B	OD2	ASP- 222	2.99	171.15	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 222	3.26	137.23	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 222	2.62	151.61	H-Bond (Ligand Donor)	false
O1A	NH1	ARG- 227	3.1	160.55	H-Bond (Protein Donor)	false
O3B	NH1	ARG- 227	2.57	138.98	H-Bond (Protein Donor)	false
C3B	CD	ARG- 227	4.46	0	Hydrophobic	false
C5D	CB	SER- 265	4.49	0	Hydrophobic	false
C1B	CG2	THR- 266	4.19	0	Hydrophobic	false
N7N	O	VAL- 288	3.29	158.53	H-Bond (Ligand Donor)	false
N7N	O	VAL- 314	3.29	137.02	H-Bond (Ligand Donor)	false
O7N	N	GLU- 316	2.73	160.49	H-Bond (Protein Donor)	false
O1N	O	HOH- 388	2.96	169.29	H-Bond (Protein Donor)	false