FMO DATABASE

FMODB ID: P828Y

Calculation Name: 1L2Y-A-MD4-10900ps

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	-54882.034993
FMO2-HF: Nuclear repulsion	47442.987771
FMO2-HF: Total energy	-7439.047222
FMO2-MP2: Total energy	-7461.348765

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.
1.522	8.696	3.346	-4.016	-6.505	0.015

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 : 0.864 / q_NPA : 0.910

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	0.091	0.064	2.893	2.645	7.592	0.337	-2.303	-2.982	-0.003
4	4	ILE	0	-0.023	-0.008	2.211	-3.620	-1.652	2.994	-1.634	-3.328	0.017
5	5	GLN	0	0.018	-0.001	3.996	-0.138	0.121	0.015	-0.079	-0.195	0.001
6	6	TRP	0	0.008	-0.013	6.228	2.070	2.070	0.000	0.000	0.000	0.000
7	7	LEU	0	0.033	0.001	6.056	1.816	1.816	0.000	0.000	0.000	0.000
8	8	LYS	1	0.875	0.964	8.040	25.403	25.403	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.845	-0.895	10.025	-22.228	-22.228	0.000	0.000	0.000	0.000
10	10	GLY	0	0.007	-0.009	11.873	1.442	1.442	0.000	0.000	0.000	0.000
11	11	GLY	0	0.012	0.023	11.392	0.613	0.613	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.035	12.265	0.139	0.139	0.000	0.000	0.000	0.000
13	13	SER	0	-0.020	0.013	15.366	0.719	0.719	0.000	0.000	0.000	0.000
14	14	SER	0	-0.045	-0.005	13.756	0.559	0.559	0.000	0.000	0.000	0.000
15	15	GLY	0	0.058	0.015	16.203	0.541	0.541	0.000	0.000	0.000	0.000
16	16	ARG	1	0.798	0.877	9.325	25.747	25.747	0.000	0.000	0.000	0.000
17	17	PRO	0	0.058	0.027	14.087	-0.197	-0.197	0.000	0.000	0.000	0.000
18	18	PRO	0	0.017	0.009	10.164	-1.304	-1.304	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.150	-0.074	6.351	-0.204	-0.204	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.899	-0.926	7.179	-32.481	-32.481	0.000	0.000	0.000	0.000

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