scPDB - 1g8j entry

Protein Data Bank Entry:

PDB ID : 1g8j

Resolution :2.030 Å

Experimental Method : X-ray

Deposition Date : 2000-11-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Arsenite oxidase subunit AioA
ID:	AIOA_ALCFA
AC:	Q7SIF4
Organism:	Alcaligenes faecalis
Reign:	Bacteria
TaxID:	511
EC Number:	1.20.9.1

Chains:

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

Ligand binding site composition:

B-Factor:	22.394
Number of residues:	71
Including
Standard Amino Acids:	61
Non Standard Amino Acids:	1
Water Molecules:	9
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.939	425.250

% Hydrophobic	% Polar
51.59	48.41
According to VolSite

Ligand :

HET Code:	MGD
Formula:	C20H24N10O13P2S2
Molecular weight:	738.541 g/mol
DrugBank ID:	-
Buried Surface Area:	78.84 %
Polar Surface area:	440.93 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	10
Rings:	6
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-4.94543	7.34409	35.46

Binding mode :

What is Poseview ?

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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
C11	CB	ASN- 196	3.51	0	Hydrophobic	false
C14	CB	ASN- 196	4.1	0	Hydrophobic	false
C14	CE2	TRP- 389	3.97	0	Hydrophobic	false
O2A	N	ASN- 458	2.68	170.56	H-Bond (Protein Donor)	false
O3A	OG1	THR- 462	3.11	120.98	H-Bond (Protein Donor)	false
O2A	OG1	THR- 462	2.7	167.77	H-Bond (Protein Donor)	false
C10	CG2	THR- 462	3.95	0	Hydrophobic	false
C11	CB	THR- 462	4.16	0	Hydrophobic	false
C23	CB	THR- 462	4.01	0	Hydrophobic	false
N22	O	THR- 462	2.87	149.45	H-Bond (Ligand Donor)	false
N2	O	ILE- 513	3.12	172.04	H-Bond (Ligand Donor)	false
O3'	ND2	ASN- 514	2.85	168.57	H-Bond (Protein Donor)	false
O2'	OD1	ASN- 514	2.59	171.86	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 563	2.79	145.77	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 563	2.57	159.63	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 563	3.31	128.73	H-Bond (Ligand Donor)	false
N18	OD1	ASN- 700	2.64	162.02	H-Bond (Ligand Donor)	false
N19	OD1	ASN- 700	3.12	135.06	H-Bond (Ligand Donor)	false
O17	NH1	ARG- 702	3.01	122.18	H-Bond (Protein Donor)	false
O2B	NE2	GLN- 708	2.96	161.7	H-Bond (Protein Donor)	false
O1B	N	THR- 709	3.13	149.29	H-Bond (Protein Donor)	false
C5'	CE2	TYR- 711	4.23	0	Hydrophobic	false
C3'	CD2	TYR- 711	3.54	0	Hydrophobic	false
C2'	CG	TYR- 711	3.37	0	Hydrophobic	false
C23	CE2	PHE- 774	4.16	0	Hydrophobic	false
C23	CZ	TYR- 797	4.19	0	Hydrophobic	false
O17	NZ	LYS- 798	2.71	160.52	H-Bond (Protein Donor)	false
O3'	O	HOH- 3012	2.54	157.33	H-Bond (Protein Donor)	false