scPDB - 5fa1 entry

Protein Data Bank Entry:

PDB ID : 5fa1

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2015-12-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative N-acetyl glucosaminyl transferase
ID:	Q6U8B0_RAOTE
AC:	Q6U8B0
Organism:	Raoultella terrigena
Reign:	Bacteria
TaxID:	577
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	16.017
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.389	324.000

% Hydrophobic	% Polar
44.79	55.21
According to VolSite

Ligand :

HET Code:	C5P
Formula:	C9H12N3O8P
Molecular weight:	321.181 g/mol
DrugBank ID:	DB03403
Buried Surface Area:	59.07 %
Polar Surface area:	190.61 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
12.8872	17.979	21.0218

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
N4	O	LEU- 227	2.93	145.4	H-Bond (Ligand Donor)	false
N3	NE	ARG- 263	2.87	144.83	H-Bond (Protein Donor)	false
O2	NH2	ARG- 263	2.83	154.2	H-Bond (Protein Donor)	false
O2	NE	ARG- 263	3.08	141.82	H-Bond (Protein Donor)	false
N4	O	ARG- 263	2.95	121.54	H-Bond (Ligand Donor)	false
O2P	NE2	HIS- 265	2.81	144.19	H-Bond (Protein Donor)	false
C2'	CB	SER- 285	4.11	0	Hydrophobic	false
O1P	N	SER- 301	2.78	162.55	H-Bond (Protein Donor)	false
O1P	OG	SER- 301	2.6	153.23	H-Bond (Protein Donor)	false
C5'	CB	SER- 301	3.91	0	Hydrophobic	false
C3'	CB	SER- 301	4.24	0	Hydrophobic	false
C3'	CG2	VAL- 302	3.91	0	Hydrophobic	false
O2P	O	HOH- 857	3.24	179.97	H-Bond (Protein Donor)	false