FMO DATABASE

FMODB ID: P2J4R

Calculation Name: 1L2Y-A-MD4-62500ps

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	-56502.920649
FMO2-HF: Nuclear repulsion	49063.895718
FMO2-HF: Total energy	-7439.024931
FMO2-MP2: Total energy	-7461.390793

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.
6.539	4.198	18.439	-5.192	-10.906	0.043

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 : 0.914 / 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	0.120	0.056	2.091	2.444	2.685	7.891	-3.217	-4.915	0.020
4	4	ILE	0	-0.024	-0.022	1.952	-3.086	-6.152	10.518	-1.809	-5.643	0.022
5	5	GLN	0	0.008	0.015	3.828	0.636	1.024	0.031	-0.163	-0.256	0.001
6	6	TRP	0	-0.053	-0.006	5.667	2.861	2.861	0.000	0.000	0.000	0.000
7	7	LEU	0	0.033	0.016	6.323	1.981	1.981	0.000	0.000	0.000	0.000
8	8	LYS	1	0.880	0.947	7.341	31.414	31.414	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.812	-0.896	9.719	-24.176	-24.176	0.000	0.000	0.000	0.000
10	10	GLY	0	0.020	0.009	11.685	1.211	1.211	0.000	0.000	0.000	0.000
11	11	GLY	0	0.007	-0.039	10.171	1.062	1.062	0.000	0.000	0.000	0.000
12	12	PRO	0	0.007	-0.003	11.214	-0.011	-0.011	0.000	0.000	0.000	0.000
13	13	SER	0	-0.021	-0.003	14.396	0.695	0.695	0.000	0.000	0.000	0.000
14	14	SER	0	-0.044	-0.017	12.021	0.240	0.240	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	0.018	14.075	0.231	0.231	0.000	0.000	0.000	0.000
16	16	ARG	1	0.788	0.898	8.604	26.083	26.083	0.000	0.000	0.000	0.000
17	17	PRO	0	0.049	0.037	12.481	-0.086	-0.086	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.011	-0.029	8.703	-1.268	-1.268	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.090	-0.036	5.079	-0.140	-0.044	-0.001	-0.003	-0.092	0.000
20	20	SER	-1	-0.925	-0.940	6.751	-33.552	-33.552	0.000	0.000	0.000	0.000

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