scPDB - 4ock entry

Protein Data Bank Entry:

PDB ID : 4ock

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 2014-01-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-acetylhexosamine 1-kinase
ID:	NAHK_BIFL2
AC:	E8MF12
Organism:	Bifidobacterium longum subsp. longum
Reign:	Bacteria
TaxID:	565042
EC Number:	2.7.1.162

Chains:

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

Ligand binding site composition:

B-Factor:	13.595
Number of residues:	39
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.710	675.000

% Hydrophobic	% Polar
46.00	54.00
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	66.28 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-29.7703	12.9479	-13.8549

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
C1'	CE1	TYR- 27	3.68	0	Hydrophobic	false
O1G	N	HIS- 31	2.56	172.86	H-Bond (Protein Donor)	false
O1B	N	ILE- 32	3.09	152.58	H-Bond (Protein Donor)	false
O1B	N	ASN- 33	3	143.13	H-Bond (Protein Donor)	false
C5'	CG2	THR- 35	4.47	0	Hydrophobic	false
O2A	NE2	GLN- 48	3.25	155.65	H-Bond (Protein Donor)	false
N6	O	LYS- 103	3.08	140.34	H-Bond (Ligand Donor)	false
N1	N	ILE- 105	2.98	169.17	H-Bond (Protein Donor)	false
O3G	OD2	ASP- 208	3.15	129.68	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 210	3.73	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 210	3.76	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 210	3.48	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 210	3.48	127.97	H-Bond (Protein Donor)	false
C2'	CD1	ILE- 227	3.72	0	Hydrophobic	false
N3B	OD1	ASP- 228	3.2	153.52	H-Bond (Ligand Donor)	false
O3'	O	HOH- 527	2.85	165.33	H-Bond (Ligand Donor)	false