scPDB - 1q12 entry

Protein Data Bank Entry:

PDB ID : 1q12

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2003-07-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Maltose/maltodextrin import ATP-binding protein MalK
ID:	MALK_ECOLI
AC:	P68187
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	43 %
D	57 %

Ligand binding site composition:

B-Factor:	71.528
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.501	698.625

% Hydrophobic	% Polar
41.55	58.45
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	64.48 %
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
28.7715	50.4848	57.0312

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
C4'	CG2	VAL- 18	4.16	0	Hydrophobic	false
C1'	CG2	VAL- 18	4.33	0	Hydrophobic	false
O2G	OG	SER- 38	2.75	161.99	H-Bond (Protein Donor)	false
O3B	N	GLY- 39	2.93	166.85	H-Bond (Protein Donor)	false
O3'	O	GLY- 39	3.36	159.45	H-Bond (Ligand Donor)	false
O1B	N	GLY- 41	2.66	144.16	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 42	3.29	166.31	H-Bond (Protein Donor)	false
O1B	N	LYS- 42	2.63	153.22	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 42	3.35	157.32	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 42	3.29	0	Ionic (Protein Cationic)	false
O1B	NZ	LYS- 42	3.35	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 42	3.86	0	Ionic (Protein Cationic)	false
O2B	N	SER- 43	2.72	146.25	H-Bond (Protein Donor)	false
O2B	OG	SER- 43	2.6	150.97	H-Bond (Protein Donor)	false
O2A	OG1	THR- 44	2.8	157.91	H-Bond (Protein Donor)	false
O2A	N	THR- 44	3.13	156.93	H-Bond (Protein Donor)	false
O2'	NH2	ARG- 129	2.59	136.7	H-Bond (Protein Donor)	false
O2G	OG	SER- 135	3.15	156.05	H-Bond (Protein Donor)	false
C5'	CB	SER- 135	3.4	0	Hydrophobic	false
C3'	CB	SER- 135	4.37	0	Hydrophobic	false
O3'	NE2	GLN- 138	2.64	123.53	H-Bond (Protein Donor)	false
O3G	NE2	HIS- 192	2.86	158.71	H-Bond (Protein Donor)	false