FMO DATABASE

FMODB ID: PLJR9

Calculation Name: 1L2Y-A-MD4-28800ps

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	-54933.57554
FMO2-HF: Nuclear repulsion	47494.477714
FMO2-HF: Total energy	-7439.097825
FMO2-MP2: Total energy	-7461.427637

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.
18.23	16.9	15.368	-4.394	-9.642	0.028

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 : 0.883 / q_NPA : 0.922

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	0.147	0.083	2.025	5.266	2.797	9.623	-2.802	-4.351	0.016
4	4	ILE	0	0.010	-0.004	2.053	-6.144	-6.262	5.723	-1.070	-4.534	0.014
5	5	GLN	0	-0.037	-0.030	3.422	4.614	5.871	0.022	-0.522	-0.757	-0.002
6	6	TRP	0	0.002	-0.007	5.462	2.632	2.632	0.000	0.000	0.000	0.000
7	7	LEU	0	0.004	0.010	6.195	2.161	2.161	0.000	0.000	0.000	0.000
8	8	LYS	1	0.838	0.913	8.094	28.825	28.825	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.801	-0.878	10.077	-23.421	-23.421	0.000	0.000	0.000	0.000
10	10	GLY	0	0.065	0.024	12.197	1.163	1.163	0.000	0.000	0.000	0.000
11	11	GLY	0	0.041	0.028	10.510	0.965	0.965	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.063	-0.061	11.421	0.204	0.204	0.000	0.000	0.000	0.000
13	13	SER	0	-0.016	-0.003	14.289	0.912	0.912	0.000	0.000	0.000	0.000
14	14	SER	0	-0.037	0.034	12.992	0.280	0.280	0.000	0.000	0.000	0.000
15	15	GLY	0	0.028	-0.001	14.923	0.543	0.543	0.000	0.000	0.000	0.000
16	16	ARG	1	0.773	0.883	8.550	28.367	28.367	0.000	0.000	0.000	0.000
17	17	PRO	0	0.078	0.039	12.766	0.303	0.303	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.047	-0.030	11.449	-1.596	-1.596	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.085	-0.042	7.029	-0.121	-0.121	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.904	-0.939	8.961	-26.723	-26.723	0.000	0.000	0.000	0.000

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