FMO DATABASE

FMODB ID: X6NYZ

Calculation Name: 1L2Y-A-MD4-58400ps

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	-55426.658154
FMO2-HF: Nuclear repulsion	47987.729923
FMO2-HF: Total energy	-7438.928231
FMO2-MP2: Total energy	-7461.319342

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.
10.574	10.506	17.18	-5.949	-11.163	0.033

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 : 0.900 / 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	0.134	0.076	2.222	2.131	3.994	4.401	-2.316	-3.948	0.012
4	4	ILE	0	-0.006	0.006	1.874	-5.954	-9.315	12.760	-3.227	-6.172	0.020
5	5	GLN	0	0.016	-0.017	3.331	0.477	1.606	0.021	-0.395	-0.755	0.001
6	6	TRP	0	-0.014	0.008	5.195	2.630	2.829	-0.001	-0.008	-0.190	0.000
7	7	LEU	0	0.051	0.021	6.313	2.459	2.459	0.000	0.000	0.000	0.000
8	8	LYS	1	0.847	0.924	7.856	27.696	27.696	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.807	-0.885	9.585	-26.029	-26.029	0.000	0.000	0.000	0.000
10	10	GLY	0	0.015	0.013	11.299	1.486	1.486	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.029	-0.012	10.247	1.242	1.242	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.047	-0.049	11.307	-0.195	-0.195	0.000	0.000	0.000	0.000
13	13	SER	0	0.009	0.023	13.915	0.372	0.372	0.000	0.000	0.000	0.000
14	14	SER	0	-0.052	-0.001	11.354	0.511	0.511	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	-0.007	14.136	0.554	0.554	0.000	0.000	0.000	0.000
16	16	ARG	1	0.791	0.877	8.041	28.791	28.791	0.000	0.000	0.000	0.000
17	17	PRO	0	0.083	0.041	12.700	-0.270	-0.270	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.038	0.000	8.692	-1.541	-1.541	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.091	-0.064	4.941	0.018	0.120	-0.001	-0.003	-0.098	0.000
20	20	SER	-1	-0.908	-0.935	8.295	-23.804	-23.804	0.000	0.000	0.000	0.000

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