scPDB - 3mzh entry

Protein Data Bank Entry:

PDB ID : 3mzh

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2010-05-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CRP-like cAMP-activated global transcriptional regulator
ID:	CRPL_MYCTU
AC:	P9WMH3
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	16 %
B	84 %

Ligand binding site composition:

B-Factor:	38.427
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	CMP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.395	820.125

% Hydrophobic	% Polar
39.92	60.08
According to VolSite

Ligand :

HET Code:	CMP
Formula:	C10H11N5O6P
Molecular weight:	328.198 g/mol
DrugBank ID:	DB02527
Buried Surface Area:	76.4 %
Polar Surface area:	167.48 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
2.90595	-9.35705	-32.7528

Binding mode :

What is Poseview ?

2D View
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
C5'	CE1	PHE- 38	3.65	0	Hydrophobic	false
C4'	CZ	PHE- 38	4.25	0	Hydrophobic	false
C1'	CG2	ILE- 57	4.2	0	Hydrophobic	false
C4'	CG2	ILE- 57	4.24	0	Hydrophobic	false
C1'	CB	PHE- 78	4.34	0	Hydrophobic	false
O2'	N	GLU- 80	3.38	153.32	H-Bond (Protein Donor)	false
O3'	N	LEU- 81	2.83	145.58	H-Bond (Protein Donor)	false
C3'	CG	LEU- 81	3.63	0	Hydrophobic	false
O1P	N	SER- 82	2.66	149.54	H-Bond (Protein Donor)	false
O1P	OG	SER- 82	2.74	159.94	H-Bond (Ligand Donor)	false
O1P	NH2	ARG- 89	3.02	120.11	H-Bond (Protein Donor)	false
C5'	CB	SER- 91	4.24	0	Hydrophobic	false
N7	ND2	ASN- 135	2.8	142.74	H-Bond (Protein Donor)	false
N6	OD1	ASN- 135	3.41	160.61	H-Bond (Ligand Donor)	false