scPDB - 2anb entry

Protein Data Bank Entry:

PDB ID : 2anb

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2005-08-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Guanylate kinase
ID:	KGUA_ECOLI
AC:	P60546
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.7.4.8

Chains:

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

Ligand binding site composition:

B-Factor:	25.604
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.532	820.125

% Hydrophobic	% Polar
37.86	62.14
According to VolSite

Ligand :

HET Code:	5GP
Formula:	C10H12N5O8P
Molecular weight:	361.205 g/mol
DrugBank ID:	-
Buried Surface Area:	75.7 %
Polar Surface area:	217.22 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
33.248	19.2068	74.3253

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
N7	OG	SER- 38	3.5	130.72	H-Bond (Ligand Donor)	false
O1P	NH2	ARG- 42	3.24	161	H-Bond (Protein Donor)	false
O2P	NE	ARG- 42	3.16	138.96	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 42	3.84	0	Ionic (Protein Cationic)	false
O2P	NH2	ARG- 45	3.43	131.09	H-Bond (Protein Donor)	false
C8	CE1	TYR- 54	4.02	0	Hydrophobic	false
N1	OE1	GLU- 73	3.36	127	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 73	2.76	134.95	H-Bond (Ligand Donor)	false
N2	OE1	GLU- 73	2.82	146.92	H-Bond (Ligand Donor)	false
C4'	CG2	VAL- 77	3.89	0	Hydrophobic	false
C1'	CG2	VAL- 77	4.2	0	Hydrophobic	false
C5'	CD1	PHE- 78	3.84	0	Hydrophobic	false
C4'	CE1	PHE- 78	3.84	0	Hydrophobic	false
O2P	OH	TYR- 82	2.94	121.32	H-Bond (Protein Donor)	false
C5'	CZ	TYR- 82	4.43	0	Hydrophobic	false
C8	CD2	TYR- 82	3.74	0	Hydrophobic	false
O2'	OD1	ASP- 102	3.34	170.43	H-Bond (Ligand Donor)	false
C1'	CB	ASP- 104	4.18	0	Hydrophobic	false
N2	OD1	ASP- 104	2.84	169.91	H-Bond (Ligand Donor)	false
N3	N	ASP- 104	3.29	146.06	H-Bond (Protein Donor)	false
O2P	CZ	ARG- 149	3.52	0	Ionic (Protein Cationic)	false