scPDB - 4mam entry

Protein Data Bank Entry:

PDB ID : 4mam

Resolution :1.470 Å

Experimental Method : X-ray

Deposition Date : 2013-08-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N5-carboxyaminoimidazole ribonucleotide synthase
ID:	Q5NGE8_FRATT
AC:	Q5NGE8
Organism:	Francisella tularensis subsp. tularensis
Reign:	Bacteria
TaxID:	177416
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.399
Number of residues:	37
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	8
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.645	1255.500

% Hydrophobic	% Polar
29.30	70.70
According to VolSite

Ligand :

HET Code:	A12
Formula:	C11H14N5O9P2
Molecular weight:	422.204 g/mol
DrugBank ID:	-
Buried Surface Area:	76.96 %
Polar Surface area:	251.48 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-26.3363	-12.1668	20.0197

Binding mode :

What is Poseview ?

2D View
3D View

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
O2B	NH1	ARG- 98	3.03	168.64	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 98	3.74	0	Ionic (Protein Cationic)	false
O1A	CZ	ARG- 98	3.96	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 138	2.87	160.42	H-Bond (Protein Donor)	false
N7	NZ	LYS- 138	2.92	172.07	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 138	2.87	0	Ionic (Protein Cationic)	false
O3B	N	GLY- 146	2.76	164.85	H-Bond (Protein Donor)	false
O1A	NE2	GLN- 149	3.21	149.94	H-Bond (Protein Donor)	false
N6	OE1	GLU- 175	2.83	165.99	H-Bond (Ligand Donor)	false
N6	O	ALA- 176	3.15	160.82	H-Bond (Ligand Donor)	false
N1	N	VAL- 178	2.95	172.95	H-Bond (Protein Donor)	false
C2'	CZ	PHE- 180	4.42	0	Hydrophobic	false
O3'	OE2	GLU- 183	2.62	172.56	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 183	2.63	165.66	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 183	3.43	133.15	H-Bond (Ligand Donor)	false
C2'	CE1	PHE- 249	3.76	0	Hydrophobic	false
O2A	ND2	ASN- 258	2.87	160.26	H-Bond (Protein Donor)	false
O1B	OE2	GLU- 259	3.19	123.85	H-Bond (Protein Donor)	false
O2B	OE2	GLU- 259	2.55	151.51	H-Bond (Protein Donor)	false
C1'	CD2	TYR- 371	3.61	0	Hydrophobic	false
O3B	O	HOH- 585	2.69	179.98	H-Bond (Protein Donor)	false
N3	O	HOH- 899	2.95	164.95	H-Bond (Protein Donor)	false