FMO DATABASE

FMODB ID: P94G2

Calculation Name: 1L2Y-A-MD4-54800ps

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	-55950.163818
FMO2-HF: Nuclear repulsion	48511.190659
FMO2-HF: Total energy	-7438.97316
FMO2-MP2: Total energy	-7461.314004

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.
11.675	17	6.449	-4.105	-7.67	0.023

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 : 0.890 / q_NPA : 0.925

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	0.089	0.040	2.497	2.094	4.379	1.833	-1.501	-2.618	0.008
4	4	ILE	0	0.021	0.003	2.176	-7.131	-4.832	4.610	-2.224	-4.685	0.015
5	5	GLN	0	-0.024	-0.045	4.118	-2.440	-1.699	0.006	-0.380	-0.367	0.000
6	6	TRP	0	0.018	0.007	5.640	3.226	3.226	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.004	0.009	6.346	2.728	2.728	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.930	7.311	31.009	31.009	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.798	-0.867	9.688	-25.642	-25.642	0.000	0.000	0.000	0.000
10	10	GLY	0	0.028	0.019	11.728	1.650	1.650	0.000	0.000	0.000	0.000
11	11	GLY	0	0.035	0.016	10.534	1.289	1.289	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.049	-0.025	11.516	-0.029	-0.029	0.000	0.000	0.000	0.000
13	13	SER	0	-0.041	0.004	14.586	1.064	1.064	0.000	0.000	0.000	0.000
14	14	SER	0	-0.073	-0.026	12.626	0.269	0.269	0.000	0.000	0.000	0.000
15	15	GLY	0	0.026	-0.008	14.680	0.747	0.747	0.000	0.000	0.000	0.000
16	16	ARG	1	0.819	0.905	8.696	28.247	28.247	0.000	0.000	0.000	0.000
17	17	PRO	0	0.069	0.015	13.196	-0.381	-0.381	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.054	-0.030	9.856	-1.313	-1.313	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.060	-0.018	5.508	0.118	0.118	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.945	-0.959	5.009	-23.830	-23.830	0.000	0.000	0.000	0.000

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