scPDB - 3g8c entry

Protein Data Bank Entry:

PDB ID : 3g8c

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-02-12

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:	37.596
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.001	1532.250

% Hydrophobic	% Polar
34.14	65.86
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	71.19 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
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
77.1992	23.6144	-37.344

Binding mode :

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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
O3B	NZ	LYS- 116	3.85	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 116	3.42	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 116	3.42	135.62	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 159	3.08	159.76	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 159	3.08	0	Ionic (Protein Cationic)	false
C5'	CE	MET- 169	4.1	0	Hydrophobic	false
N6	OE2	GLU- 201	2.77	168.09	H-Bond (Ligand Donor)	false
N6	O	LYS- 202	2.81	171.18	H-Bond (Ligand Donor)	false
N1	N	LEU- 204	3.29	140.08	H-Bond (Protein Donor)	false
O3'	NE2	GLN- 233	3.03	148.08	H-Bond (Protein Donor)	false
O2'	OE1	GLN- 233	2.75	142.61	H-Bond (Ligand Donor)	false
O4'	ND1	HIS- 236	3.1	121.06	H-Bond (Protein Donor)	false
C4'	CB	HIS- 236	4.02	0	Hydrophobic	false
C2'	CD1	LEU- 278	4.16	0	Hydrophobic	false
C3'	CD1	ILE- 287	4.06	0	Hydrophobic	false
C2'	CD1	ILE- 437	3.71	0	Hydrophobic	false
O1B	MG	MG- 1002	2.19	0	Metal Acceptor	false
O2A	MG	MG- 1002	2.11	0	Metal Acceptor	false