scPDB - 4an4 entry

Protein Data Bank Entry:

PDB ID : 4an4

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-03-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative glycosyl transferase
ID:	Q9RN61_STRNO
AC:	Q9RN61
Organism:	Streptomyces nogalater
Reign:	Bacteria
TaxID:	38314
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	82.980
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.152	590.625

% Hydrophobic	% Polar
48.00	52.00
According to VolSite

Ligand :

HET Code:	DUD
Formula:	C9H11N2O11P2
Molecular weight:	385.138 g/mol
DrugBank ID:	DB03413
Buried Surface Area:	64.57 %
Polar Surface area:	220.27 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.2245	66.163	-61.3395

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
C4'	CD1	LEU- 27	4.29	0	Hydrophobic	false
O3'	ND2	ASN- 212	3.07	139.69	H-Bond (Protein Donor)	false
C2'	CB	ASN- 212	4.12	0	Hydrophobic	false
O3B	N	SER- 236	3.16	175.38	H-Bond (Protein Donor)	false
O3B	OG	SER- 236	3.02	163.18	H-Bond (Protein Donor)	false
C1'	CH2	TRP- 285	3.41	0	Hydrophobic	false
N3	O	ILE- 286	2.63	174.34	H-Bond (Ligand Donor)	false
O4	N	ILE- 286	3.42	170.83	H-Bond (Protein Donor)	false
O2	N	LEU- 288	2.92	142.37	H-Bond (Protein Donor)	false
C2'	CD2	LEU- 288	3.98	0	Hydrophobic	false
O1B	NE2	HIS- 301	2.63	142.41	H-Bond (Protein Donor)	false
O2A	OG1	THR- 306	2.76	160.1	H-Bond (Protein Donor)	false
O2A	N	THR- 306	3.35	143.57	H-Bond (Protein Donor)	false