FMO DATABASE

FMODB ID: P4NMN

Calculation Name: 1L2Y-A-MD4-7500ps

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	-55245.640011
FMO2-HF: Nuclear repulsion	47806.674957
FMO2-HF: Total energy	-7438.965054
FMO2-MP2: Total energy	-7461.328585

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.
22.892	23.065	14.221	-5.833	-8.561	0.025

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 : 0.893 / q_NPA : 0.937

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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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	0.071	0.035	1.840	-4.380	-6.165	11.240	-4.496	-4.959	0.023
4	4	ILE	0	-0.007	-0.009	2.501	-1.804	-0.232	2.981	-1.224	-3.329	0.002
5	5	GLN	0	0.030	0.012	3.915	5.801	6.187	0.000	-0.113	-0.273	0.000
6	6	TRP	0	0.034	0.031	5.485	3.649	3.649	0.000	0.000	0.000	0.000
7	7	LEU	0	0.015	-0.004	6.539	2.854	2.854	0.000	0.000	0.000	0.000
8	8	LYS	1	0.856	0.927	7.883	30.846	30.846	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.902	-0.929	9.572	-22.832	-22.832	0.000	0.000	0.000	0.000
10	10	GLY	0	0.054	0.028	11.330	1.442	1.442	0.000	0.000	0.000	0.000
11	11	GLY	0	0.032	0.022	11.581	1.375	1.375	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.023	0.002	12.143	0.518	0.518	0.000	0.000	0.000	0.000
13	13	SER	0	0.003	0.024	14.558	1.186	1.186	0.000	0.000	0.000	0.000
14	14	SER	0	-0.058	-0.039	13.583	0.444	0.444	0.000	0.000	0.000	0.000
15	15	GLY	0	0.041	0.006	15.901	0.315	0.315	0.000	0.000	0.000	0.000
16	16	ARG	1	0.774	0.859	9.293	27.334	27.334	0.000	0.000	0.000	0.000
17	17	PRO	0	0.033	0.014	13.762	-0.487	-0.487	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	0.001	9.578	-1.111	-1.111	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.105	-0.070	5.801	0.061	0.061	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.909	-0.925	7.185	-22.319	-22.319	0.000	0.000	0.000	0.000

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