scPDB - 4kwe entry

Protein Data Bank Entry:

PDB ID : 4kwe

Resolution :2.910 Å

Experimental Method : X-ray

Deposition Date : 2013-05-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cell division protein FtsZ
ID:	FTSZ_MYCTU
AC:	P9WN95
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	99.999
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.107	482.625

% Hydrophobic	% Polar
41.26	58.74
According to VolSite

Ligand :

HET Code:	GDP
Formula:	C10H12N5O11P2
Molecular weight:	440.177 g/mol
DrugBank ID:	DB04315
Buried Surface Area:	65.13 %
Polar Surface area:	276.39 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
25.32	-20.5312	27.941

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
O2B	N	GLY- 18	2.67	168.82	H-Bond (Protein Donor)	false
O1A	N	GLY- 19	2.81	172.92	H-Bond (Protein Donor)	false
O2A	N	GLY- 19	3.36	123.91	H-Bond (Protein Donor)	false
O3B	N	GLY- 105	2.7	160.48	H-Bond (Protein Donor)	false
O3B	N	THR- 106	2.93	153.3	H-Bond (Protein Donor)	false
O1B	N	GLY- 107	2.86	163.57	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 136	2.61	157.26	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 136	2.71	159.17	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 136	3.15	131.38	H-Bond (Ligand Donor)	false
DuAr	DuAr	PHE- 180	3.98	0	Aromatic Face/Face	false
C2'	CE2	PHE- 180	3.44	0	Hydrophobic	false
N1	OD1	ASP- 184	2.72	146.75	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 184	2.81	139.72	H-Bond (Ligand Donor)	false