FMO DATABASE

FMODB ID: P7G6K

Calculation Name: 1L2Y-A-MD4-18400ps

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	-54860.720818
FMO2-HF: Nuclear repulsion	47421.67728
FMO2-HF: Total energy	-7439.043538
FMO2-MP2: Total energy	-7461.379759

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.
4.429	9.318	7.768	-4.249	-8.409	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 : 0.877 / q_NPA : 0.938

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	0.100	0.069	2.184	1.283	3.013	5.568	-2.820	-4.479	0.016
4	4	ILE	0	-0.017	-0.015	2.245	-6.776	-4.246	2.199	-1.179	-3.550	0.011
5	5	GLN	0	-0.036	-0.029	3.843	-3.755	-3.181	0.002	-0.248	-0.328	0.000
6	6	TRP	0	0.055	0.060	5.932	3.589	3.589	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.051	-0.049	5.814	2.655	2.655	0.000	0.000	0.000	0.000
8	8	LYS	1	0.957	0.990	6.644	39.184	39.184	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.921	-0.952	9.969	-25.273	-25.273	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.062	-0.044	11.674	2.131	2.131	0.000	0.000	0.000	0.000
11	11	GLY	0	0.005	0.022	10.811	0.802	0.802	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.057	-0.053	11.543	0.776	0.776	0.000	0.000	0.000	0.000
13	13	SER	0	0.037	0.030	14.083	0.604	0.604	0.000	0.000	0.000	0.000
14	14	SER	0	-0.074	-0.024	14.346	0.846	0.846	0.000	0.000	0.000	0.000
15	15	GLY	0	0.064	0.033	16.356	0.172	0.172	0.000	0.000	0.000	0.000
16	16	ARG	1	0.870	0.952	12.355	20.333	20.333	0.000	0.000	0.000	0.000
17	17	PRO	0	0.058	0.011	13.301	-0.210	-0.210	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.017	-0.010	8.993	-0.989	-0.989	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.094	-0.039	5.134	0.717	0.772	-0.001	-0.002	-0.052	0.000
20	20	SER	-1	-0.902	-0.941	6.947	-31.660	-31.660	0.000	0.000	0.000	0.000

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