scPDB - 1qxo entry

Protein Data Bank Entry:

PDB ID : 1qxo

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2003-09-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chorismate synthase
ID:	AROC_STRPN
AC:	P0A2Y6
Organism:	Streptococcus pneumoniae serotype 4
Reign:	Bacteria
TaxID:	170187
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	78 %
B	22 %

Ligand binding site composition:

B-Factor:	21.397
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.700	921.375

% Hydrophobic	% Polar
43.22	56.78
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	63.18 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-12.5997	10.58	16.349

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
O2	NE2	HIS- 110	2.56	163.06	H-Bond (Protein Donor)	false
C9	CB	ALA- 133	3.39	0	Hydrophobic	false
C8M	CG2	THR- 136	4.44	0	Hydrophobic	false
C8M	CG2	ILE- 250	4.01	0	Hydrophobic	false
O2'	ND2	ASN- 251	3.02	153.3	H-Bond (Protein Donor)	false
O4'	ND2	ASN- 251	3.27	126.8	H-Bond (Protein Donor)	false
C3'	CB	ASN- 251	3.97	0	Hydrophobic	false
C2'	CB	ASN- 251	4.07	0	Hydrophobic	false
C9	CB	ASN- 251	3.76	0	Hydrophobic	false
C1'	CB	ALA- 252	3.91	0	Hydrophobic	false
C3'	CB	ALA- 252	4.28	0	Hydrophobic	false
O3P	N	ALA- 252	2.75	164.55	H-Bond (Protein Donor)	false
O2P	N	GLY- 296	2.85	159.03	H-Bond (Protein Donor)	false
C8	CE	MET- 310	3.49	0	Hydrophobic	false
O1P	NZ	LYS- 311	2.64	160.41	H-Bond (Protein Donor)	false
O2P	NZ	LYS- 311	3.47	134.14	H-Bond (Protein Donor)	false
O1P	NZ	LYS- 311	2.64	0	Ionic (Protein Cationic)	false
O2P	NZ	LYS- 311	3.47	0	Ionic (Protein Cationic)	false
C9A	CD1	ILE- 313	3.86	0	Hydrophobic	false
C1'	CD1	ILE- 313	4.19	0	Hydrophobic	false
O2	N	THR- 315	3.41	148.26	H-Bond (Protein Donor)	false
C7M	CB	ALA- 342	4.39	0	Hydrophobic	false
C6	CB	ALA- 342	3.53	0	Hydrophobic	false
C7M	CB	ALA- 345	4.09	0	Hydrophobic	false
C8M	CB	ALA- 346	4.09	0	Hydrophobic	false
C7M	CG2	VAL- 349	4.35	0	Hydrophobic	false