scPDB - 4b4w entry

Protein Data Bank Entry:

PDB ID : 4b4w

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-08-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional protein FolD
ID:	D0CBC8_ACIBA
AC:	D0CBC8
Organism:	Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841
Reign:	Bacteria
TaxID:	575584
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.377
Number of residues:	40
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.187	837.000

% Hydrophobic	% Polar
48.79	51.21
According to VolSite

Ligand :

HET Code:	9L9
Formula:	C17H17N7O7
Molecular weight:	431.360 g/mol
DrugBank ID:	-
Buried Surface Area:	57.27 %
Polar Surface area:	243.98 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	6
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
13.0317	-4.33784	22.7615

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
C2B	CB	TYR- 49	4.41	0	Hydrophobic	false
DuAr	DuAr	TYR- 49	3.83	0	Aromatic Face/Face	false
CG	CE	MET- 52	4.48	0	Hydrophobic	false
O4A	NZ	LYS- 53	3.45	120.84	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 53	2.66	158.98	H-Bond (Protein Donor)	false
N2A	O	LEU- 96	2.8	131.04	H-Bond (Ligand Donor)	false
O8A	NE2	GLN- 97	3.22	175.59	H-Bond (Protein Donor)	false
N1	N	HIS- 98	3.01	160.01	H-Bond (Protein Donor)	false
N7	O	HIS- 98	2.73	158.1	H-Bond (Ligand Donor)	false
N2A	OD2	ASP- 120	2.82	139.43	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 120	2.73	145.16	H-Bond (Ligand Donor)	false
CB	CZ	PHE- 231	4.06	0	Hydrophobic	false
CB	CB	PRO- 258	4.06	0	Hydrophobic	false
OXT	N	GLY- 259	2.86	148.89	H-Bond (Protein Donor)	false
C2B	CG2	THR- 265	3.95	0	Hydrophobic	false
C3B	CG1	ILE- 266	4.09	0	Hydrophobic	false
O4A	O	HOH- 2096	2.68	126.74	H-Bond (Protein Donor)	false
O	O	HOH- 2275	2.69	179.97	H-Bond (Protein Donor)	false