FMO DATABASE

FMODB ID: P59YZ

Calculation Name: 1L2Y-A-MD4-800ps

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: 2018-02-27

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. 1.20171205

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	-55437.97489
FMO2-HF: Nuclear repulsion	47998.93166
FMO2-HF: Total energy	-7439.04323
FMO2-MP2: Total energy	-7461.386164

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.
-29.17	-22.489	1.783	-3.34	-5.121	0.023

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 : 0.878 / q_NPA : 0.924

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	0.075	0.044	2.507	4.475	9.388	1.716	-2.847	-3.782	0.020
4	4	ILE	0	0.052	0.031	3.062	1.898	3.128	0.068	-0.390	-0.907	0.004
5	5	GLN	0	-0.017	-0.039	5.056	3.511	3.614	-0.001	-0.006	-0.095	0.000
6	6	TRP	0	0.024	0.036	6.639	0.704	0.704	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.002	-0.011	6.238	2.083	2.083	0.000	0.000	0.000	0.000
8	8	LYS	1	0.914	0.967	8.703	23.416	23.416	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.793	-0.865	11.078	-20.311	-20.311	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.047	-0.042	12.733	0.968	0.968	0.000	0.000	0.000	0.000
11	11	GLY	0	0.053	0.032	11.599	0.731	0.731	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.044	-0.021	12.598	-0.173	-0.173	0.000	0.000	0.000	0.000
13	13	SER	0	-0.009	-0.012	15.596	0.600	0.600	0.000	0.000	0.000	0.000
14	14	SER	0	-0.006	0.019	13.616	0.382	0.382	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.014	-0.014	15.817	0.207	0.207	0.000	0.000	0.000	0.000
16	16	ARG	1	0.792	0.894	9.016	25.748	25.748	0.000	0.000	0.000	0.000
17	17	PRO	0	0.053	0.010	11.698	0.141	0.141	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.046	-0.018	8.069	-0.936	-0.936	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.080	-0.033	5.041	-0.287	-0.287	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.925	-0.959	4.178	-72.327	-71.892	0.000	-0.097	-0.337	-0.001

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