FMO DATABASE

FMODB ID: XM3JZ

Calculation Name: 1L2Y-A-MD4-32600ps

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	-55113.917938
FMO2-HF: Nuclear repulsion	47674.949828
FMO2-HF: Total energy	-7438.96811
FMO2-MP2: Total energy	-7461.326215

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.
3.507	9.371	7.217	-4.161	-8.921	0.029

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 : 0.888 / 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	0.094	0.065	2.414	0.984	3.720	2.695	-1.742	-3.689	0.016
4	4	ILE	0	-0.012	-0.019	2.093	-7.204	-4.966	4.514	-2.022	-4.731	0.014
5	5	GLN	0	-0.012	-0.023	3.507	-4.266	-3.376	0.008	-0.397	-0.501	-0.001
6	6	TRP	0	0.004	0.016	5.909	3.517	3.517	0.000	0.000	0.000	0.000
7	7	LEU	0	0.024	-0.001	5.628	2.482	2.482	0.000	0.000	0.000	0.000
8	8	LYS	1	0.897	0.953	7.695	30.653	30.653	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.857	-0.890	9.937	-24.260	-24.260	0.000	0.000	0.000	0.000
10	10	GLY	0	0.027	0.001	11.915	1.793	1.793	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.048	-0.037	10.545	0.904	0.904	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.044	-0.020	11.388	0.330	0.330	0.000	0.000	0.000	0.000
13	13	SER	0	0.015	0.015	14.161	0.719	0.719	0.000	0.000	0.000	0.000
14	14	SER	0	-0.062	-0.026	13.853	1.159	1.159	0.000	0.000	0.000	0.000
15	15	GLY	0	0.011	0.005	15.780	0.208	0.208	0.000	0.000	0.000	0.000
16	16	ARG	1	0.879	0.935	9.152	26.834	26.834	0.000	0.000	0.000	0.000
17	17	PRO	0	0.069	0.026	13.159	-0.521	-0.521	0.000	0.000	0.000	0.000
18	18	PRO	0	0.003	0.007	8.473	-0.973	-0.973	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.133	-0.077	6.684	0.072	0.072	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.897	-0.922	6.874	-28.924	-28.924	0.000	0.000	0.000	0.000

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