scPDB - 3m4n entry

Protein Data Bank Entry:

PDB ID : 3m4n

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-03-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-acetylornithine carbamoyltransferase
ID:	AOTC_XANCP
AC:	Q8P8J2
Organism:	Xanthomonas campestris pv. campestris
Reign:	Bacteria
TaxID:	190485
EC Number:	2.1.3.9

Chains:

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

Ligand binding site composition:

B-Factor:	24.672
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.437	432.000

% Hydrophobic	% Polar
59.38	40.63
According to VolSite

Ligand :

HET Code:	PA9
Formula:	C9H14N2O7P
Molecular weight:	293.190 g/mol
DrugBank ID:	-
Buried Surface Area:	71.48 %
Polar Surface area:	171.33 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	0
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
107.711	42.8127	84.2598

Binding mode :

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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
O2P	OG	SER- 49	2.74	147.01	H-Bond (Protein Donor)	false
O3P	N	MET- 50	2.85	157.36	H-Bond (Protein Donor)	false
O3P	N	ARG- 51	2.84	160.72	H-Bond (Protein Donor)	false
O3P	NE	ARG- 51	2.9	130.7	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 51	2.85	134.98	H-Bond (Protein Donor)	false
O3P	CZ	ARG- 51	3.27	0	Ionic (Protein Cationic)	false
C4	CD	ARG- 51	3.93	0	Hydrophobic	false
O2P	OG1	THR- 52	2.56	153.17	H-Bond (Protein Donor)	false
O2P	N	THR- 52	2.75	161.06	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 112	3.52	0	Ionic (Protein Cationic)	false
O2P	CZ	ARG- 112	3.79	0	Ionic (Protein Cationic)	false
O2	NH1	ARG- 112	3.06	169.32	H-Bond (Protein Donor)	false
O	OE1	GLU- 144	2.53	147.87	H-Bond (Protein Donor)	false
O2	NE2	HIS- 148	2.81	178.95	H-Bond (Protein Donor)	false
C2	CD1	LEU- 184	3.83	0	Hydrophobic	false
CG	CG2	VAL- 188	3.98	0	Hydrophobic	false
OXT	NZ	LYS- 252	2.72	133.07	H-Bond (Protein Donor)	false
OXT	NZ	LYS- 252	2.72	0	Ionic (Protein Cationic)	false
CB	SG	CYS- 294	4.48	0	Hydrophobic	false
N2	O	LEU- 295	2.68	145.58	H-Bond (Ligand Donor)	false
C2	CG	PRO- 296	4.14	0	Hydrophobic	false
O2	NH1	ARG- 322	3.09	150.2	H-Bond (Protein Donor)	false