scPDB - 4jz7 entry

Protein Data Bank Entry:

PDB ID : 4jz7

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2013-04-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbamate kinase
ID:	A8BB85_GIAIC
AC:	A8BB85
Organism:	Giardia intestinalis
Reign:	Eukaryota
TaxID:	184922
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.260
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.048	864.000

% Hydrophobic	% Polar
48.05	51.95
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	55.91 %
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
60.673	73.6108	59.0313

Binding mode :

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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
O2G	NZ	LYS- 216	2.86	164.91	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 216	2.86	0	Ionic (Protein Cationic)	false
O1B	OG1	THR- 236	2.7	172.22	H-Bond (Protein Donor)	false
O3A	OG1	THR- 236	3.48	121.98	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 237	3.17	133.17	H-Bond (Ligand Donor)	false
C3'	CG1	VAL- 238	3.76	0	Hydrophobic	false
N6	O	CYS- 242	2.86	160.06	H-Bond (Ligand Donor)	false
N1	N	CYS- 242	3.02	159.34	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 245	3.81	0	Aromatic Face/Face	false
C2'	CE2	TYR- 245	4	0	Hydrophobic	false
N6	O	HIS- 269	3.09	135.13	H-Bond (Ligand Donor)	false
C1'	CB	SER- 274	3.83	0	Hydrophobic	false
C4'	CB	SER- 274	3.95	0	Hydrophobic	false
O2A	NZ	LYS- 278	3.81	0	Ionic (Protein Cationic)	false
O2A	O	HOH- 1186	3.05	179.98	H-Bond (Protein Donor)	false