scPDB - 3i12 entry

Protein Data Bank Entry:

PDB ID : 3i12

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2009-06-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	D-alanine--D-alanine ligase A
ID:	DDLA_SALTY
AC:	P0A1F0
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	6.3.2.4

Chains:

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

Ligand binding site composition:

B-Factor:	34.232
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.018	1491.750

% Hydrophobic	% Polar
38.69	61.31
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	64.11 %
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
119.971	55.2858	-3.32767

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
O2B	NZ	LYS- 141	3.91	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 141	2.82	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 141	3.02	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 141	2.82	163.45	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 141	3.02	142.66	H-Bond (Protein Donor)	false
C1'	CE1	PHE- 183	3.85	0	Hydrophobic	false
DuAr	DuAr	PHE- 183	3.51	0	Aromatic Face/Face	false
O2A	NZ	LYS- 185	2.54	171.17	H-Bond (Protein Donor)	false
N7	NZ	LYS- 185	2.82	164.61	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 185	2.54	0	Ionic (Protein Cationic)	false
C5'	CB	SER- 192	4.34	0	Hydrophobic	false
N6	OE1	GLU- 221	2.86	168.07	H-Bond (Ligand Donor)	false
N6	O	GLN- 222	2.74	145.97	H-Bond (Ligand Donor)	false
N1	N	ILE- 224	2.71	166.06	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 228	2.59	136.09	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 228	3.14	152.83	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 228	2.96	157.67	H-Bond (Ligand Donor)	false
C2'	CE1	PHE- 304	4.14	0	Hydrophobic	false
O1A	ND2	ASN- 314	3.14	144.2	H-Bond (Protein Donor)	false