FMO DATABASE

FMODB ID: XQ89Y

Calculation Name: 1L2Y-A-MD4-7700ps

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	-55166.765546
FMO2-HF: Nuclear repulsion	47727.807771
FMO2-HF: Total energy	-7438.957775
FMO2-MP2: Total energy	-7461.329147

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.
22.323	26.556	4.786	-2.915	-6.106	0.02

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 : 0.876 / q_NPA : 0.925

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	0.103	0.066	2.624	1.840	4.435	0.525	-1.068	-2.053	0.005
4	4	ILE	0	0.016	0.003	2.348	-2.988	-1.763	4.261	-1.701	-3.785	0.015
5	5	GLN	0	-0.020	-0.007	3.837	5.747	6.160	0.000	-0.146	-0.268	0.000
6	6	TRP	0	0.039	0.017	5.583	3.555	3.555	0.000	0.000	0.000	0.000
7	7	LEU	0	0.003	-0.010	6.412	2.656	2.656	0.000	0.000	0.000	0.000
8	8	LYS	1	0.878	0.924	8.074	26.853	26.853	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.877	-0.918	9.834	-21.286	-21.286	0.000	0.000	0.000	0.000
10	10	GLY	0	0.079	0.056	11.881	1.612	1.612	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.027	-0.020	10.834	0.982	0.982	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.010	-0.012	11.875	0.366	0.366	0.000	0.000	0.000	0.000
13	13	SER	0	-0.039	-0.002	14.604	0.663	0.663	0.000	0.000	0.000	0.000
14	14	SER	0	-0.034	-0.013	13.424	0.617	0.617	0.000	0.000	0.000	0.000
15	15	GLY	0	0.031	0.016	15.983	0.449	0.449	0.000	0.000	0.000	0.000
16	16	ARG	1	0.808	0.885	9.132	27.374	27.374	0.000	0.000	0.000	0.000
17	17	PRO	0	0.064	0.048	14.228	-0.569	-0.569	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.037	-0.026	9.969	-1.203	-1.203	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.089	-0.054	6.796	0.063	0.063	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.925	-0.941	9.185	-24.408	-24.408	0.000	0.000	0.000	0.000

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