FMO DATABASE

FMODB ID: PJL29

Calculation Name: 1L2Y-A-MD4-61100ps

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	-56294.864813
FMO2-HF: Nuclear repulsion	48855.782376
FMO2-HF: Total energy	-7439.082437
FMO2-MP2: Total energy	-7461.439548

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.
5.083	10.181	7.965	-4.329	-8.736	0.021

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 : 0.878 / q_NPA : 0.917

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	0.094	0.086	2.526	2.090	5.507	2.524	-1.976	-3.966	0.006
4	4	ILE	0	0.062	0.006	2.044	-8.203	-7.596	5.437	-1.972	-4.072	0.015
5	5	GLN	0	-0.110	-0.049	3.755	-7.110	-6.281	0.006	-0.367	-0.468	0.000
6	6	TRP	0	0.087	0.027	5.382	4.780	4.943	-0.001	-0.008	-0.154	0.000
7	7	LEU	0	-0.025	0.000	6.369	2.892	2.892	0.000	0.000	0.000	0.000
8	8	LYS	1	0.882	0.924	5.796	43.817	43.817	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.835	-0.902	9.341	-27.932	-27.932	0.000	0.000	0.000	0.000
10	10	GLY	0	0.043	0.036	11.565	1.584	1.584	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.016	-0.025	10.380	1.443	1.443	0.000	0.000	0.000	0.000
12	12	PRO	0	0.000	0.011	11.381	0.054	0.054	0.000	0.000	0.000	0.000
13	13	SER	0	-0.057	-0.031	14.329	0.382	0.382	0.000	0.000	0.000	0.000
14	14	SER	0	0.064	0.045	12.388	0.057	0.057	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.067	-0.044	14.480	0.114	0.114	0.000	0.000	0.000	0.000
16	16	ARG	1	0.778	0.899	8.889	28.962	28.962	0.000	0.000	0.000	0.000
17	17	PRO	0	0.030	0.009	13.421	-0.323	-0.323	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.020	9.768	-1.202	-1.202	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.040	0.001	5.644	0.482	0.482	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.915	-0.955	4.828	-36.804	-36.722	-0.001	-0.006	-0.076	0.000

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