scPDB - 3iqi entry

Protein Data Bank Entry:

PDB ID : 3iqi

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2009-08-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cysteine synthase
ID:	CYSK_HAEIN
AC:	P45040
Organism:	Haemophilus influenzae
Reign:	Bacteria
TaxID:	71421
EC Number:	2.5.1.47

Chains:

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

Ligand binding site composition:

B-Factor:	15.844
Number of residues:	38
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.999	945.000

% Hydrophobic	% Polar
36.43	63.57
According to VolSite

Ligand :

HET Code:	ASN_GLU_ASN_ILE
Formula:	C19H31N6O9
Molecular weight:	487.484 g/mol
DrugBank ID:	-
Buried Surface Area:	52.85 %
Polar Surface area:	281.37 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	6
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
19.3454	1.26035	41.4295

Binding mode :

What is Poseview ?

2D View
3D View

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
OXT	OG1	THR- 69	2.62	165.28	H-Bond (Protein Donor)	false
OD1	N	SER- 70	2.81	170.86	H-Bond (Protein Donor)	false
ND2	OG	SER- 70	3.07	148.25	H-Bond (Ligand Donor)	false
O	N	THR- 73	2.93	169.91	H-Bond (Protein Donor)	false
CG	CE	MET- 120	4.27	0	Hydrophobic	false
CB	SD	MET- 120	3.77	0	Hydrophobic	false
CG	CD1	ILE- 124	4	0	Hydrophobic	false
OXT	NE2	GLN- 143	2.88	176.62	H-Bond (Protein Donor)	false
CB	CZ	PHE- 144	4.32	0	Hydrophobic	false
CB	CZ	PHE- 144	4.23	0	Hydrophobic	false
CD1	CZ	PHE- 144	3.96	0	Hydrophobic	false
CG2	CG2	THR- 178	4.21	0	Hydrophobic	false
N	O	GLY- 230	3.22	142.92	H-Bond (Ligand Donor)	false
CD1	CB	ALA- 231	3.99	0	Hydrophobic	false
O	O	HOH- 364	2.68	163.46	H-Bond (Protein Donor)	false
O	O	HOH- 413	2.9	179.97	H-Bond (Protein Donor)	false