scPDB - 4ipw entry

Protein Data Bank Entry:

PDB ID : 4ipw

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2013-01-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mycocyclosin synthase
ID:	CP121_MYCTU
AC:	P9WPP7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	1.14.21.9

Chains:

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

Ligand binding site composition:

B-Factor:	8.761
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.108	1552.500

% Hydrophobic	% Polar
52.83	47.17
According to VolSite

Ligand :

HET Code:	1G7
Formula:	C18H18N2O5
Molecular weight:	342.346 g/mol
DrugBank ID:	-
Buried Surface Area:	61.36 %
Polar Surface area:	118.89 Å2

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

Mass center Coordinates

X	Y	Z
9.00132	18.3611	-2.59256

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
CBA	CE	MET- 62	4.05	0	Hydrophobic	false
CZB	CG1	VAL- 78	3.6	0	Hydrophobic	false
OB	ND2	ASN- 85	2.96	154.84	H-Bond (Protein Donor)	false
OH4	O	ALA- 167	3.07	134.91	H-Bond (Ligand Donor)	false
CE4	CZ	PHE- 168	3.38	0	Hydrophobic	false
CE3	CG2	THR- 229	4.2	0	Hydrophobic	false
CD3	CB	THR- 229	3.72	0	Hydrophobic	false
CBB	CB	ALA- 233	4.22	0	Hydrophobic	false
CD3	CB	ALA- 233	4.4	0	Hydrophobic	false
OHA	NH1	ARG- 386	3.47	169.75	H-Bond (Protein Donor)	false
OHA	O	HOH- 546	2.85	136.16	H-Bond (Ligand Donor)	false
OH4	O	HOH- 865	2.72	159.49	H-Bond (Protein Donor)	false