scPDB - 2gq2 entry

Protein Data Bank Entry:

PDB ID : 2gq2

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-04-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Flavin-dependent thymidylate synthase
ID:	THYX_MYCTU
AC:	P9WG57
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	2.1.1.148

Chains:

Chain Name:	Percentage of Residues within binding site
A	39 %
B	33 %
C	25 %
D	3 %

Ligand binding site composition:

B-Factor:	21.233
Number of residues:	39
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	3
Water Molecules:	1
Cofactors:	NAP
Metals:	K K

Cavity properties

Ligandability	Volume (Å3)
0.316	2220.750

% Hydrophobic	% Polar
34.19	65.81
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	57.72 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
8.59187	-1.9246	21.5364

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
C4N	SG	CYS- 43	4.11	0	Hydrophobic	false
C3D	CB	ARG- 95	4.13	0	Hydrophobic	false
DuAr	CZ	ARG- 95	3.81	21.31	Pi/Cation	false
O1A	ND1	HIS- 96	2.92	157.92	H-Bond (Protein Donor)	false
O2A	NE	ARG- 97	2.76	172.67	H-Bond (Protein Donor)	false
O2A	N	ARG- 97	3	169.62	H-Bond (Protein Donor)	false
O1N	NH2	ARG- 97	2.84	146.95	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 97	3.58	0	Ionic (Protein Cationic)	false
O1N	CZ	ARG- 97	3.94	0	Ionic (Protein Cationic)	false
C5N	CB	SER- 102	4.3	0	Hydrophobic	false
C4N	CB	GLN- 103	4.47	0	Hydrophobic	false
O7N	OG	SER- 105	3.08	152.44	H-Bond (Protein Donor)	false
N1A	ND2	ASN- 188	2.85	177.06	H-Bond (Protein Donor)	false
C2B	CD	ARG- 190	4.29	0	Hydrophobic	false
O1N	CZ	ARG- 190	3.73	0	Ionic (Protein Cationic)	false
O1X	CZ	ARG- 190	3.55	0	Ionic (Protein Cationic)	false
O1N	NH1	ARG- 190	2.86	159.95	H-Bond (Protein Donor)	false
O3	NE2	HIS- 194	3.05	137.87	H-Bond (Protein Donor)	false
O2N	NE2	HIS- 194	3.49	159.88	H-Bond (Protein Donor)	false
C4B	C1B	NAP- 300	4.03	0	Hydrophobic	false
C1B	C4B	NAP- 300	4	0	Hydrophobic	false