scPDB - 1dv2 entry

Protein Data Bank Entry:

PDB ID : 1dv2

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2000-01-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Biotin carboxylase
ID:	ACCC_ECOLI
AC:	P24182
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	6.3.4.14

Chains:

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

Ligand binding site composition:

B-Factor:	59.337
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.906	1609.875

% Hydrophobic	% Polar
41.72	58.28
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	57.61 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-12.5685	59.3888	2.30813

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
O1B	NZ	LYS- 116	3.74	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 116	3.3	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 116	2.82	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 116	3.3	126.65	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 116	2.82	151.77	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 159	3.83	0	Ionic (Protein Cationic)	false
N7	NZ	LYS- 159	3.08	150.48	H-Bond (Protein Donor)	false
O1B	N	GLY- 166	3.11	143.52	H-Bond (Protein Donor)	false
C5'	CE	MET- 169	3.25	0	Hydrophobic	false
N6	OE2	GLU- 201	3.37	171.26	H-Bond (Ligand Donor)	false
N6	O	LYS- 202	3.02	147.19	H-Bond (Ligand Donor)	false
N1	N	LEU- 204	2.94	152.78	H-Bond (Protein Donor)	false
O2G	NE2	HIS- 236	2.73	156.52	H-Bond (Protein Donor)	false
O3B	NE2	HIS- 236	2.91	127.11	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 288	3.19	148.09	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 288	3.19	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 288	3.8	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 288	3.89	0	Ionic (Protein Cationic)	false