scPDB - 3mey entry

Protein Data Bank Entry:

PDB ID : 3mey

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2010-04-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Amino acid--[acyl-carrier-protein] ligase 1
ID:	AACL1_BRADU
AC:	Q89VT8
Organism:	Bradyrhizobium diazoefficiens
Reign:	Bacteria
TaxID:	224911
EC Number:	6.2.1.n2

Chains:

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

Ligand binding site composition:

B-Factor:	24.316
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.254	864.000

% Hydrophobic	% Polar
37.11	62.89
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	72.13 %
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
92.4842	34.2234	3.90461

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	NH2	ARG- 159	2.98	120.15	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 159	2.88	145.78	H-Bond (Protein Donor)	false
O1A	NH1	ARG- 159	3.32	129.24	H-Bond (Protein Donor)	false
O3A	NH2	ARG- 159	2.76	123.84	H-Bond (Protein Donor)	false
O5'	NH2	ARG- 159	3.35	142.32	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 159	3.5	0	Ionic (Protein Cationic)	false
N6	OE2	GLU- 161	2.9	150.59	H-Bond (Ligand Donor)	false
O1G	CZ	ARG- 168	3.73	0	Ionic (Protein Cationic)	false
O3G	CZ	ARG- 168	3.62	0	Ionic (Protein Cationic)	false
O1G	NH2	ARG- 168	2.97	151.82	H-Bond (Protein Donor)	false
O3G	NH1	ARG- 168	2.87	155.1	H-Bond (Protein Donor)	false
N6	O	LEU- 169	2.85	125.21	H-Bond (Ligand Donor)	false
N1	N	LEU- 169	2.82	163.46	H-Bond (Protein Donor)	false
C1'	CE1	PHE- 172	4.08	0	Hydrophobic	false
DuAr	DuAr	PHE- 172	3.72	0	Aromatic Face/Face	false
C5'	CE	MET- 174	3.78	0	Hydrophobic	false
O2B	NZ	LYS- 235	3.66	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 235	2.91	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 235	2.91	154.1	H-Bond (Protein Donor)	false
O2'	O	ALA- 250	3.11	137.14	H-Bond (Ligand Donor)	false
O2A	OG	SER- 253	2.67	161.27	H-Bond (Protein Donor)	false
C5'	CB	SER- 253	4.44	0	Hydrophobic	false
C5'	CB	ALA- 281	3.66	0	Hydrophobic	false
O1G	NH2	ARG- 286	2.88	140.63	H-Bond (Protein Donor)	false
O1G	NH1	ARG- 286	2.79	145.58	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 286	3.26	0	Ionic (Protein Cationic)	false
DuAr	CZ	ARG- 286	3.87	162.99	Pi/Cation	false
C2'	CD	ARG- 286	3.63	0	Hydrophobic	false
N3	O	HOH- 334	3.18	179.97	H-Bond (Protein Donor)	false
N7	O	HOH- 395	2.75	145.62	H-Bond (Protein Donor)	false
O1B	MG	MG- 1001	2.08	0	Metal Acceptor	false