FMO DATABASE

FMODB ID: XMV8Z

Calculation Name: 1L2Y-A-MD4-64700ps

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	-55542.88302
FMO2-HF: Nuclear repulsion	48103.824099
FMO2-HF: Total energy	-7439.058921
FMO2-MP2: Total energy	-7461.397251

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.
13.225	17.85	8.897	-4.364	-9.157	0.024

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 : 0.887 / q_NPA : 0.930

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	0.148	0.064	2.563	1.700	4.730	1.897	-1.801	-3.125	0.006
4	4	ILE	0	0.003	0.015	2.052	-6.820	-6.044	6.990	-2.285	-5.481	0.018
5	5	GLN	0	-0.065	-0.064	3.477	7.442	8.261	0.010	-0.278	-0.551	0.000
6	6	TRP	0	0.039	0.040	5.670	3.327	3.327	0.000	0.000	0.000	0.000
7	7	LEU	0	0.005	-0.007	6.436	2.019	2.019	0.000	0.000	0.000	0.000
8	8	LYS	1	0.919	0.967	8.281	32.722	32.722	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.826	-0.898	10.097	-24.995	-24.995	0.000	0.000	0.000	0.000
10	10	GLY	0	0.030	0.023	12.156	1.390	1.390	0.000	0.000	0.000	0.000
11	11	GLY	0	0.029	0.009	10.914	1.099	1.099	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.023	-0.023	12.004	-0.125	-0.125	0.000	0.000	0.000	0.000
13	13	SER	0	-0.037	-0.003	15.299	0.597	0.597	0.000	0.000	0.000	0.000
14	14	SER	0	-0.015	-0.026	12.528	0.062	0.062	0.000	0.000	0.000	0.000
15	15	GLY	0	0.000	0.013	14.495	0.179	0.179	0.000	0.000	0.000	0.000
16	16	ARG	1	0.790	0.902	8.717	27.525	27.525	0.000	0.000	0.000	0.000
17	17	PRO	0	0.026	0.010	13.285	-0.268	-0.268	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	-0.019	9.574	-1.192	-1.192	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.123	-0.066	5.350	-0.315	-0.315	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.905	-0.925	6.978	-31.122	-31.122	0.000	0.000	0.000	0.000

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