FMO DATABASE

FMODB ID: XQY7Y

Calculation Name: 1L2Y-A-MD4-50000ps

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	-55442.312251
FMO2-HF: Nuclear repulsion	48003.292902
FMO2-HF: Total energy	-7439.019349
FMO2-MP2: Total energy	-7461.364992

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.
13.369	14.941	11.157	-4.329	-8.402	0.03

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 : 0.877 / q_NPA : 0.911

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	0.118	0.076	2.083	0.023	0.474	6.081	-2.601	-3.931	0.020
4	4	ILE	0	0.003	-0.015	2.154	-4.757	-3.824	5.077	-1.683	-4.328	0.010
5	5	GLN	0	-0.044	-0.018	4.369	1.060	1.248	-0.001	-0.045	-0.143	0.000
6	6	TRP	0	0.024	-0.012	6.186	3.657	3.657	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	0.002	6.850	2.470	2.470	0.000	0.000	0.000	0.000
8	8	LYS	1	0.888	0.948	7.400	35.064	35.064	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.804	-0.893	10.356	-25.795	-25.795	0.000	0.000	0.000	0.000
10	10	GLY	0	0.021	0.011	12.027	1.693	1.693	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.019	0.003	10.881	0.815	0.815	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.032	-0.041	11.814	0.458	0.458	0.000	0.000	0.000	0.000
13	13	SER	0	-0.045	0.003	14.468	0.695	0.695	0.000	0.000	0.000	0.000
14	14	SER	0	-0.043	-0.013	13.531	0.742	0.742	0.000	0.000	0.000	0.000
15	15	GLY	0	0.047	0.028	15.617	0.458	0.458	0.000	0.000	0.000	0.000
16	16	ARG	1	0.832	0.926	8.878	26.935	26.935	0.000	0.000	0.000	0.000
17	17	PRO	0	0.030	0.015	12.369	-0.194	-0.194	0.000	0.000	0.000	0.000
18	18	PRO	0	0.013	-0.007	8.879	-1.348	-1.348	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.070	-0.020	5.516	0.377	0.377	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.959	-0.979	6.142	-28.984	-28.984	0.000	0.000	0.000	0.000

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