scPDB - 1bai entry

Protein Data Bank Entry:

PDB ID : 1bai

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 1998-04-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Gag-Pro polyprotein
ID:	GAG_RSVP
AC:	P03322
Organism:	Rous sarcoma virus
Reign:	Viruses
TaxID:	11888
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	56 %
B	44 %

Ligand binding site composition:

B-Factor:	15.061
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.219	911.250

% Hydrophobic	% Polar
47.78	52.22
According to VolSite

Ligand :

HET Code:	0Q4
Formula:	C40H71N11O8
Molecular weight:	834.061 g/mol
DrugBank ID:	-
Buried Surface Area:	50.83 %
Polar Surface area:	336.61 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	11
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	3
Rule of Five Violation:	3
Rotatable Bonds:	30

Mass center Coordinates

X	Y	Z
-1.95998	15.9484	33.5747

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
CD1	CD2	LEU- 35	3.57	0	Hydrophobic	false
CD21	CD2	LEU- 35	3.35	0	Hydrophobic	false
N2	O	GLY- 39	3.37	173.35	H-Bond (Ligand Donor)	false
N4	O	GLY- 39	3	151.95	H-Bond (Ligand Donor)	false
CB4	CB	ALA- 40	4.28	0	Hydrophobic	false
CG1	CB	ALA- 40	3.46	0	Hydrophobic	false
O	N	ASP- 41	3.18	160.09	H-Bond (Protein Donor)	false
O3	N	ASP- 41	2.98	162.77	H-Bond (Protein Donor)	false
OE1	N	ASP- 42	3.09	138.15	H-Bond (Protein Donor)	false
OE1	OD2	ASP- 42	3.46	134.11	H-Bond (Protein Donor)	false
OE2	OD2	ASP- 42	2.72	171.79	H-Bond (Protein Donor)	false
N7	O	GLN- 63	3.41	129.79	H-Bond (Ligand Donor)	false
CG5	CD1	ILE- 64	3.74	0	Hydrophobic	false
CD	CB	HIS- 65	4.07	0	Hydrophobic	false
N1	O	HIS- 65	3.09	171.07	H-Bond (Ligand Donor)	false
N5	O	HIS- 65	3.12	155.49	H-Bond (Ligand Donor)	false
O4	N	HIS- 65	3.11	162.11	H-Bond (Protein Donor)	false
O5	NE2	HIS- 65	2.8	128.07	H-Bond (Protein Donor)	false
CB1	CG1	ILE- 67	4.16	0	Hydrophobic	false
CG1	CD1	ILE- 67	4.07	0	Hydrophobic	false
CB3	CD1	ILE- 67	4.48	0	Hydrophobic	false
CD11	CD1	ILE- 67	4.21	0	Hydrophobic	false
CB4	CD1	ILE- 67	3.99	0	Hydrophobic	false
CD2	CG	PRO- 105	3.99	0	Hydrophobic	false
CE1	CG	PRO- 105	3.84	0	Hydrophobic	false
CD1	CB	VAL- 106	3.72	0	Hydrophobic	false
CE2	CG1	VAL- 106	3.47	0	Hydrophobic	false
CZ1	CG1	VAL- 106	3.62	0	Hydrophobic	false
CG1	CD1	ILE- 108	3.83	0	Hydrophobic	false
CB2	CG2	ILE- 108	4.47	0	Hydrophobic	false
CD1	CG2	ILE- 108	4.35	0	Hydrophobic	false
CB4	CD1	ILE- 108	3.94	0	Hydrophobic	false