scPDB - 2ipi entry

Protein Data Bank Entry:

PDB ID : 2ipi

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2006-10-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aclacinomycin-N/aclacinomycin-A oxidase
ID:	AKNOX_STRGJ
AC:	Q0PCD7
Organism:	Streptomyces galilaeus
Reign:	Bacteria
TaxID:	33899
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.293
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.852	469.125

% Hydrophobic	% Polar
48.92	51.08
According to VolSite

Ligand :

HET Code:	AKY
Formula:	C42H52NO15
Molecular weight:	810.860 g/mol
DrugBank ID:	-
Buried Surface Area:	50.28 %
Polar Surface area:	223.9 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	3
Rings:	7
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
19.0905	194.795	16.9029

Binding mode :

What is Poseview ?

2D View
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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
C50	CZ	PHE- 29	4.42	0	Hydrophobic	false
C38	SG	CYS- 130	4.33	0	Hydrophobic	false
C36	CE2	TYR- 275	3.91	0	Hydrophobic	false
C31	CB	PHE- 334	4.24	0	Hydrophobic	false
C50	CB	THR- 336	4.25	0	Hydrophobic	false
C7	CD2	PHE- 339	4.11	0	Hydrophobic	false
C10	CE2	PHE- 339	4.34	0	Hydrophobic	false
C6	CB	PHE- 339	4.14	0	Hydrophobic	false
C44	CE2	PHE- 339	4.01	0	Hydrophobic	false
C16	CE1	PHE- 339	3.32	0	Hydrophobic	false
DuAr	DuAr	PHE- 339	3.67	0	Aromatic Face/Face	false
DuAr	DuAr	TRP- 372	3.71	0	Aromatic Face/Face	false
C4	CB	TRP- 372	3.95	0	Hydrophobic	false
C40	CE2	TYR- 378	3.69	0	Hydrophobic	false
C38	CZ	TYR- 378	4.35	0	Hydrophobic	false
C37	CZ3	TRP- 404	4.2	0	Hydrophobic	false
C33	CH2	TRP- 404	3.92	0	Hydrophobic	false
C35	CZ3	TRP- 404	3.56	0	Hydrophobic	false
O4	O	THR- 408	3.09	136.08	H-Bond (Ligand Donor)	false
N11	OG1	THR- 408	2.87	127.68	H-Bond (Ligand Donor)	false
C45	CG2	THR- 408	4.31	0	Hydrophobic	false
O15	OH	TYR- 450	2.79	162.6	H-Bond (Protein Donor)	false
C37	C6	FAD- 801	4.12	0	Hydrophobic	false
C32	C7M	FAD- 801	3.57	0	Hydrophobic	false