scPDB - 1g7v entry

Protein Data Bank Entry:

PDB ID : 1g7v

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2000-11-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-dehydro-3-deoxyphosphooctonate aldolase
ID:	KDSA_ECOLI
AC:	P0A715
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.5.1.55

Chains:

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

Ligand binding site composition:

B-Factor:	45.765
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.407	708.750

% Hydrophobic	% Polar
38.57	61.43
According to VolSite

Ligand :

HET Code:	PAI
Formula:	C9H20NO13P2
Molecular weight:	412.202 g/mol
DrugBank ID:	DB02433
Buried Surface Area:	53.81 %
Polar Surface area:	281.05 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	7
Rings:	0
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
6.47824	107.358	76.1708

Binding mode :

What is Poseview ?

2D View
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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
C6	CG2	VAL- 27	4.44	0	Hydrophobic	false
C5	CB	ASN- 62	3.92	0	Hydrophobic	false
O2P	CZ	ARG- 63	3.82	0	Ionic (Protein Cationic)	false
O3P	NH1	ARG- 63	2.78	128.14	H-Bond (Protein Donor)	false
C5	CD	ARG- 63	3.56	0	Hydrophobic	false
C4	CD	ARG- 63	3.75	0	Hydrophobic	false
O7P	CZ	ARG- 168	3.43	0	Ionic (Protein Cationic)	false
O7P	ND1	HIS- 202	3.42	157.46	H-Bond (Protein Donor)	false
O3	O	GLY- 251	3.21	138.57	H-Bond (Ligand Donor)	false
C2	CB	PRO- 252	4.45	0	Hydrophobic	false