FMO DATABASE

FMODB ID: P399L

Calculation Name: 1L2Y-A-MD4-57000ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	20
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-55053.669281
FMO2-HF: Nuclear repulsion	47614.72831
FMO2-HF: Total energy	-7438.940971
FMO2-MP2: Total energy	-7461.321856

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:ASN)

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

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.
12.348	15.396	9.683	-4.414	-8.315	0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.892

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	TYR	0	0.071	0.057	2.831	4.084	7.482	1.259	-1.806	-2.851	0.004
4	4	ILE	0	0.012	-0.024	1.981	-5.567	-6.366	8.392	-2.510	-5.082	0.022
5	5	GLN	0	-0.006	-0.001	3.794	1.330	1.779	0.032	-0.098	-0.382	0.001
6	6	TRP	0	0.011	0.017	5.651	2.349	2.349	0.000	0.000	0.000	0.000
7	7	LEU	0	0.004	-0.020	6.639	2.407	2.407	0.000	0.000	0.000	0.000
8	8	LYS	1	0.927	0.973	8.049	30.368	30.368	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.813	-0.890	9.908	-23.911	-23.911	0.000	0.000	0.000	0.000
10	10	GLY	0	0.046	0.041	11.368	1.530	1.530	0.000	0.000	0.000	0.000
11	11	GLY	0	0.016	0.015	10.547	1.031	1.031	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.067	-0.057	11.549	0.153	0.153	0.000	0.000	0.000	0.000
13	13	SER	0	-0.037	0.001	14.841	0.860	0.860	0.000	0.000	0.000	0.000
14	14	SER	0	-0.041	-0.005	12.905	-0.048	-0.048	0.000	0.000	0.000	0.000
15	15	GLY	0	0.010	0.008	14.881	0.712	0.712	0.000	0.000	0.000	0.000
16	16	ARG	1	0.780	0.849	8.902	25.757	25.757	0.000	0.000	0.000	0.000
17	17	PRO	0	0.061	0.051	14.020	-0.049	-0.049	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	-0.009	10.342	-0.981	-0.981	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.137	-0.062	6.220	0.029	0.029	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.886	-0.939	8.857	-27.706	-27.706	0.000	0.000	0.000	0.000

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