scPDB - 1q51 entry

Protein Data Bank Entry:

PDB ID : 1q51

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2003-08-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	1,4-dihydroxy-2-naphthoyl-CoA synthase
ID:	MENB_MYCTU
AC:	P9WNP5
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	95 %
F	5 %

Ligand binding site composition:

B-Factor:	38.261
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.347	1174.500

% Hydrophobic	% Polar
52.01	47.99
According to VolSite

Ligand :

HET Code:	CAA
Formula:	C25H36N7O18P3S
Molecular weight:	847.576 g/mol
DrugBank ID:	DB03059
Buried Surface Area:	45.6 %
Polar Surface area:	446.75 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	22

Mass center Coordinates

X	Y	Z
35.2925	-7.95248	155.741

Binding mode :

What is Poseview ?

2D View
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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
C1B	CB	VAL- 57	4.39	0	Hydrophobic	false
O4A	NE	ARG- 58	3.27	145.09	H-Bond (Protein Donor)	false
O4A	NH2	ARG- 58	2.99	159.13	H-Bond (Protein Donor)	false
O4A	CZ	ARG- 58	3.59	0	Ionic (Protein Cationic)	false
CCP	CG	ARG- 58	4.41	0	Hydrophobic	false
C5B	CG	ARG- 58	3.81	0	Hydrophobic	false
C4	CE1	PHE- 61	4.05	0	Hydrophobic	false
O9A	NZ	LYS- 95	2.81	145.28	H-Bond (Protein Donor)	false
O9A	NZ	LYS- 95	2.81	0	Ionic (Protein Cationic)	false
N6A	O	SER- 103	3.33	136.22	H-Bond (Ligand Donor)	false
N7A	OG	SER- 103	3.02	162.85	H-Bond (Protein Donor)	false
CEP	CB	SER- 103	3.71	0	Hydrophobic	false
N6A	O	GLY- 105	2.98	160.57	H-Bond (Ligand Donor)	false
O1	N	GLY- 105	3.23	166.67	H-Bond (Protein Donor)	false
N1A	N	GLN- 107	2.96	161.77	H-Bond (Protein Donor)	false
C4	CG2	ILE- 136	4.33	0	Hydrophobic	false
CBP	CD2	TRP- 157	4.01	0	Hydrophobic	false
CCP	CE2	TRP- 157	3.57	0	Hydrophobic	false
CDP	CE3	TRP- 157	3.51	0	Hydrophobic	false
CEP	CB	TRP- 157	3.81	0	Hydrophobic	false
CEP	CB	ALA- 159	3.85	0	Hydrophobic	false
O1	N	GLY- 161	2.61	154.39	H-Bond (Protein Donor)	false
CDP	CD	LYS- 182	4.24	0	Hydrophobic	false
C6P	CB	THR- 184	4.17	0	Hydrophobic	false
C6P	CZ	PHE- 299	4.05	0	Hydrophobic	false