scPDB - 3iqg entry

Protein Data Bank Entry:

PDB ID : 3iqg

Resolution :1.900 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:	20.257
Number of residues:	38
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.711	415.125

% Hydrophobic	% Polar
36.59	63.41
According to VolSite

Ligand :

HET Code:	ASN_TRP_ASN_ILE
Formula:	C25H35N7O7
Molecular weight:	545.588 g/mol
DrugBank ID:	-
Buried Surface Area:	46.73 %
Polar Surface area:	257.03 Å2

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

Mass center Coordinates

X	Y	Z
20.7282	1.43192	41.5539

Binding mode :

What is Poseview ?

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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
OD1	N	SER- 70	2.7	171.26	H-Bond (Protein Donor)	false
ND2	OG	SER- 70	2.87	143.93	H-Bond (Ligand Donor)	false
OD1	N	GLY- 71	3.42	132.62	H-Bond (Protein Donor)	false
OXT	N	THR- 73	2.91	161.58	H-Bond (Protein Donor)	false
CB	SD	MET- 120	3.81	0	Hydrophobic	false
CZ3	CD	LYS- 121	4.45	0	Hydrophobic	false
CE3	CD1	ILE- 124	3.61	0	Hydrophobic	false
O	NE2	GLN- 143	3.08	173.26	H-Bond (Protein Donor)	false
CD1	CZ	PHE- 144	3.69	0	Hydrophobic	false
CG2	CG2	THR- 178	4.09	0	Hydrophobic	false
NE1	O	ALA- 231	2.73	124.72	H-Bond (Ligand Donor)	false
CD1	CB	ALA- 231	4.27	0	Hydrophobic	false
ND2	O	HOH- 347	3.23	158.33	H-Bond (Ligand Donor)	false
OXT	O	HOH- 364	2.7	169.67	H-Bond (Protein Donor)	false