FMO DATABASE

FMODB ID: 4N3NN

Calculation Name: 1L2Y-A-MD55-22700ps

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	-23521.576336
FMO2-HF: Nuclear repulsion	18919.338646
FMO2-HF: Total energy	-4602.23769
FMO2-MP2: Total energy	-4615.670892

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.
-86.241	-80.069	20.419	-9.919	-16.674	-0.019

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 : 0.847 / q_NPA : 0.916

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	0.076	0.046	1.998	-10.624	-10.680	6.053	-2.814	-3.183	-0.027
4	4	GLN	0	0.033	0.005	4.488	7.724	7.923	-0.001	-0.005	-0.193	0.000
5	5	GLN	0	-0.085	-0.047	5.989	-1.956	-1.956	0.000	0.000	0.000	0.000
6	6	GLN	0	0.037	0.031	2.583	-14.082	-11.137	0.962	-1.462	-2.446	-0.010
7	7	GLN	0	-0.001	-0.009	2.535	-6.699	-4.277	2.486	-1.906	-3.002	-0.005
8	8	GLN	0	0.020	0.011	2.287	-2.257	-3.630	4.419	-0.178	-2.868	0.013
9	9	GLN	0	-0.124	-0.057	2.022	-8.486	-8.377	6.014	-2.494	-3.629	0.017
10	10	GLN	-1	-0.869	-0.917	3.152	-49.861	-47.935	0.486	-1.060	-1.353	-0.007

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