FMO DATABASE

FMODB ID: 4N67N

Calculation Name: 1L2Y-A-MD57-54700ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTU

Chain ID: A

ChEMBL ID:

UniProt ID: A2NN81

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	No
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	10
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-24645.027836
FMO2-HF: Nuclear repulsion	20042.764941
FMO2-HF: Total energy	-4602.262895
FMO2-MP2: Total energy	-4615.685644

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )

Summations of interaction energy for fragment #1(:1:GLN )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-138.58	-126.574	18.04	-12.33	-17.718	-0.115

Interaction energy analysis for fragmet #1(:1:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.915

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	3	GLN	0	0.019	-0.006	2.761	-1.683	1.096	0.351	-1.208	-1.922	-0.010
4	4	GLN	0	0.025	0.010	4.772	4.395	4.560	-0.001	-0.005	-0.159	0.000
5	5	GLN	0	0.019	0.005	6.155	-2.911	-2.911	0.000	0.000	0.000	0.000
6	6	GLN	0	-0.019	-0.001	3.267	-1.290	-0.262	0.068	-0.265	-0.832	0.002
7	7	GLN	0	0.004	0.010	3.111	-6.184	-4.133	0.336	-0.844	-1.544	-0.005
8	8	GLN	0	-0.006	-0.019	2.034	-30.798	-29.610	11.890	-5.595	-7.483	-0.035
9	9	GLN	0	-0.001	0.017	3.017	3.963	3.333	0.077	1.086	-0.534	-0.002
10	10	GLN	-1	-0.925	-0.970	2.372	-104.072	-98.647	5.319	-5.499	-5.244	-0.065

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )