FMO DATABASE

FMODB ID: PKG93

Calculation Name: 1L2Y-A-MD4-96500ps

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	-55203.878041
FMO2-HF: Nuclear repulsion	47764.855603
FMO2-HF: Total energy	-7439.022438
FMO2-MP2: Total energy	-7461.397574

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.
36.514	40.859	0.355	-1.544	-3.155	-0.01

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 : 0.866 / q_NPA : 0.926

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	0.048	0.033	3.153	0.988	3.389	0.029	-0.955	-1.475	-0.005
4	4	ILE	0	0.032	0.013	2.601	2.724	4.118	0.324	-0.484	-1.233	-0.005
5	5	GLN	0	0.024	0.012	3.390	14.668	15.218	0.002	-0.105	-0.447	0.000
6	6	TRP	0	0.025	0.022	6.497	4.023	4.023	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.010	-0.015	7.317	3.046	3.046	0.000	0.000	0.000	0.000
8	8	LYS	1	0.849	0.921	7.340	37.790	37.790	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.785	-0.863	10.403	-25.249	-25.249	0.000	0.000	0.000	0.000
10	10	GLY	0	0.021	0.007	12.371	2.106	2.106	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.002	0.001	12.837	1.260	1.260	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.025	-0.024	13.717	0.089	0.089	0.000	0.000	0.000	0.000
13	13	SER	0	-0.026	-0.009	16.481	0.548	0.548	0.000	0.000	0.000	0.000
14	14	SER	0	0.017	0.013	13.825	0.641	0.641	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.016	-0.007	16.283	0.491	0.491	0.000	0.000	0.000	0.000
16	16	ARG	1	0.801	0.895	10.682	25.400	25.400	0.000	0.000	0.000	0.000
17	17	PRO	0	0.002	0.016	13.740	-0.281	-0.281	0.000	0.000	0.000	0.000
18	18	PRO	0	0.016	0.013	9.322	-1.053	-1.053	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.085	-0.074	5.754	0.069	0.069	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.915	-0.932	7.506	-30.746	-30.746	0.000	0.000	0.000	0.000

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