scPDB - 1xb1 entry

Protein Data Bank Entry:

PDB ID : 1xb1

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2004-08-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Baculoviral IAP repeat-containing protein 8
ID:	BIRC8_HUMAN
AC:	Q96P09
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	23 %
B	77 %

Ligand binding site composition:

B-Factor:	36.981
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.357	290.250

% Hydrophobic	% Polar
43.02	56.98
According to VolSite

Ligand :

HET Code:	ALA_VAL_PRO_ILE_ALA
Formula:	C22H40N5O5
Molecular weight:	454.583 g/mol
DrugBank ID:	-
Buried Surface Area:	40.15 %
Polar Surface area:	152.31 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
11.6155	75.9933	99.1998

Binding mode :

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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
CG1	CD1	ILE- 270	4.2	0	Hydrophobic	false
CG2	CD1	ILE- 270	3.85	0	Hydrophobic	false
CG1	CG	LYS- 297	4.33	0	Hydrophobic	false
CG2	CD	LYS- 297	4.34	0	Hydrophobic	false
CD1	CB	LYS- 297	3.78	0	Hydrophobic	false
N	O	GLY- 306	3.14	144.77	H-Bond (Ligand Donor)	false
CB	CG	LEU- 307	4.18	0	Hydrophobic	false
N	O	ALA- 308	3.25	163.53	H-Bond (Ligand Donor)	false
O	N	ALA- 308	2.87	171.03	H-Bond (Protein Donor)	false
CG1	CB	ALA- 308	3.79	0	Hydrophobic	false
CB	CD2	TRP- 310	3.78	0	Hydrophobic	false
N	OE1	GLU- 314	2.89	161.91	H-Bond (Ligand Donor)	false
N	OE1	GLU- 314	2.89	0	Ionic (Ligand Cationic)	false
CB	CG	GLN- 319	4.41	0	Hydrophobic	false
CG2	CZ2	TRP- 323	3.84	0	Hydrophobic	false
CG	CE3	TRP- 323	3.28	0	Hydrophobic	false