FMO DATABASE

FMODB ID: P3Q1L

Calculation Name: 1L2Y-A-MD4-40900ps

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	-55439.096158
FMO2-HF: Nuclear repulsion	48000.084786
FMO2-HF: Total energy	-7439.011373
FMO2-MP2: Total energy	-7461.354001

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.
2.828	-0.12599999999999	19.062	-5.309	-10.796	0.035

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 : 0.907 / q_NPA : 0.939

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	0.081	0.045	1.948	1.931	-1.376	10.043	-2.739	-3.997	0.020
4	4	ILE	0	0.011	-0.019	1.959	-9.501	-10.004	9.008	-2.247	-6.257	0.014
5	5	GLN	0	-0.029	-0.030	3.845	-0.692	0.044	0.013	-0.319	-0.430	0.001
6	6	TRP	0	-0.013	0.001	5.523	4.070	4.070	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.032	-0.025	6.976	2.585	2.585	0.000	0.000	0.000	0.000
8	8	LYS	1	0.927	0.977	7.465	34.727	34.727	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.805	-0.864	9.674	-27.268	-27.268	0.000	0.000	0.000	0.000
10	10	GLY	0	0.050	0.014	11.612	1.646	1.646	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.015	0.007	10.668	1.286	1.286	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.022	11.722	0.282	0.282	0.000	0.000	0.000	0.000
13	13	SER	0	-0.023	-0.013	14.396	0.719	0.719	0.000	0.000	0.000	0.000
14	14	SER	0	-0.031	-0.004	12.524	0.752	0.752	0.000	0.000	0.000	0.000
15	15	GLY	0	0.032	0.020	15.304	0.206	0.206	0.000	0.000	0.000	0.000
16	16	ARG	1	0.794	0.867	8.061	27.946	27.946	0.000	0.000	0.000	0.000
17	17	PRO	0	0.091	0.051	12.738	-0.275	-0.275	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.024	-0.016	8.925	-1.156	-1.156	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.073	-0.032	4.863	-0.009	0.017	-0.001	-0.003	-0.021	0.000
20	20	SER	-1	-0.933	-0.951	5.065	-34.421	-34.327	-0.001	-0.001	-0.091	0.000

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