scPDB - 4kb9 entry

Protein Data Bank Entry:

PDB ID : 4kb9

Resolution :1.290 Å

Experimental Method : X-ray

Deposition Date : 2013-04-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protease
ID:	Q7SSI0_9HIV1
AC:	Q7SSI0
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	47 %
B	53 %

Ligand binding site composition:

B-Factor:	14.561
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.914	934.875

% Hydrophobic	% Polar
38.99	61.01
According to VolSite

Ligand :

HET Code:	G79
Formula:	C32H44N2O8S
Molecular weight:	616.765 g/mol
DrugBank ID:	-
Buried Surface Area:	69.41 %
Polar Surface area:	132.01 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
13.6308	20.8655	16.6937

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
C15	CD2	LEU- 23	4.01	0	Hydrophobic	false
C33	CD2	LEU- 23	3.98	0	Hydrophobic	false
O18	OD1	ASP- 25	2.74	124.02	H-Bond (Ligand Donor)	false
O18	OD2	ASP- 25	2.58	159.5	H-Bond (Ligand Donor)	false
O18	OD1	ASP- 25	2.8	151.55	H-Bond (Protein Donor)	false
N20	O	GLY- 27	3.29	152.11	H-Bond (Ligand Donor)	false
C16	CB	ALA- 28	4.24	0	Hydrophobic	false
C25	CB	ALA- 28	4.18	0	Hydrophobic	false
C3	CB	ALA- 28	3.5	0	Hydrophobic	false
O28	N	ASP- 29	3.03	171.5	H-Bond (Protein Donor)	false
C40	CB	ASP- 29	4.11	0	Hydrophobic	false
C27	CB	ASP- 29	4.26	0	Hydrophobic	false
C2	CB	ASP- 30	4.4	0	Hydrophobic	false
C26	CB	ASP- 30	4.13	0	Hydrophobic	false
C40	CB	ASP- 30	3.83	0	Hydrophobic	false
O39	N	ASP- 30	3.26	131.03	H-Bond (Protein Donor)	false
C25	CG2	VAL- 32	4.07	0	Hydrophobic	false
C3	CG2	VAL- 32	3.84	0	Hydrophobic	false
C2	CD1	ILE- 47	4.43	0	Hydrophobic	false
C7	CB	ILE- 47	4.25	0	Hydrophobic	false
C26	CG2	ILE- 47	4.23	0	Hydrophobic	false
C40	CG2	ILE- 47	3.88	0	Hydrophobic	false
C44	CD1	ILE- 47	3.94	0	Hydrophobic	false
C14	CG1	ILE- 50	4.43	0	Hydrophobic	false
C44	CD1	ILE- 50	3.85	0	Hydrophobic	false
C5	CD1	ILE- 50	3.85	0	Hydrophobic	false
C36	CG	PRO- 81	3.61	0	Hydrophobic	false
C15	CG1	VAL- 82	3.46	0	Hydrophobic	false
C34	CG2	VAL- 82	3.3	0	Hydrophobic	false
C4	CD1	ILE- 84	4.4	0	Hydrophobic	false
C37	CD1	ILE- 84	3.91	0	Hydrophobic	false
C14	CD1	ILE- 84	3.73	0	Hydrophobic	false
O22	O	HOH- 1001	2.95	179.97	H-Bond (Protein Donor)	false