FMO DATABASE

FMODB ID: X6RKZ

Calculation Name: 1L2Y-A-MD50-65200ps

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: 2019-08-09

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	-23990.822204
FMO2-HF: Nuclear repulsion	19388.616586
FMO2-HF: Total energy	-4602.205618
FMO2-MP2: Total energy	-4615.649281

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.
-110.355	-104.475	28.804	-14.983	-19.703	-0.049

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 : 0.799 / q_NPA : 0.866

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

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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	-0.004	0.025	1.763	-14.751	-16.867	14.947	-6.053	-6.777	-0.044
4	4	GLN	0	0.024	0.007	2.439	-9.129	-8.854	2.609	-1.076	-1.808	-0.015
5	5	GLN	0	-0.042	-0.015	4.488	3.551	3.796	-0.001	-0.024	-0.221	0.000
6	6	GLN	0	0.014	0.004	2.408	-10.212	-7.195	2.654	-2.788	-2.884	0.023
7	7	GLN	0	-0.017	-0.013	2.056	-1.079	-0.512	4.827	-1.726	-3.669	0.036
8	8	GLN	0	-0.005	-0.022	2.192	-13.714	-12.051	2.391	-1.776	-2.279	-0.035
9	9	GLN	0	-0.050	-0.029	4.553	1.288	1.379	-0.001	-0.007	-0.082	0.000
10	10	GLN	-1	-0.862	-0.899	2.270	-66.309	-64.171	1.378	-1.533	-1.983	-0.014

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