FMO DATABASE

FMODB ID: PLL59

Calculation Name: 1L2Y-A-MD4-8500ps

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	-54867.155774
FMO2-HF: Nuclear repulsion	47428.222285
FMO2-HF: Total energy	-7438.933489
FMO2-MP2: Total energy	-7461.285324

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.
0.811	-0.166	16.547	-6.297	-9.273	0.034

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 : 0.893 / 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	0.102	0.074	2.279	0.749	3.413	3.546	-2.349	-3.861	0.011
4	4	ILE	0	-0.015	-0.020	1.811	-6.218	-10.532	12.980	-3.638	-5.028	0.021
5	5	GLN	0	-0.013	-0.005	3.844	-1.026	-0.353	0.021	-0.310	-0.384	0.002
6	6	TRP	0	0.022	-0.003	5.557	3.646	3.646	0.000	0.000	0.000	0.000
7	7	LEU	0	0.021	0.000	6.632	2.558	2.558	0.000	0.000	0.000	0.000
8	8	LYS	1	0.877	0.942	7.830	28.055	28.055	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.976	-0.966	9.726	-21.459	-21.459	0.000	0.000	0.000	0.000
10	10	GLY	0	0.035	0.004	11.172	1.746	1.746	0.000	0.000	0.000	0.000
11	11	GLY	0	0.015	0.031	10.328	1.038	1.038	0.000	0.000	0.000	0.000
12	12	PRO	0	0.005	-0.013	11.367	0.534	0.534	0.000	0.000	0.000	0.000
13	13	SER	0	-0.087	-0.015	13.835	0.960	0.960	0.000	0.000	0.000	0.000
14	14	SER	0	-0.042	-0.039	13.323	0.363	0.363	0.000	0.000	0.000	0.000
15	15	GLY	0	0.072	0.044	15.871	0.331	0.331	0.000	0.000	0.000	0.000
16	16	ARG	1	0.912	0.946	8.915	25.348	25.348	0.000	0.000	0.000	0.000
17	17	PRO	0	0.035	0.018	13.439	-0.223	-0.223	0.000	0.000	0.000	0.000
18	18	PRO	0	0.032	0.003	9.493	-1.153	-1.153	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.133	-0.062	5.588	0.079	0.079	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.907	-0.928	6.417	-34.517	-34.517	0.000	0.000	0.000	0.000

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