FMO DATABASE

FMODB ID: P52QZ

Calculation Name: 1L2Y-A-MD4-69800ps

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	-55351.461548
FMO2-HF: Nuclear repulsion	47912.425192
FMO2-HF: Total energy	-7439.036356
FMO2-MP2: Total energy	-7461.382384

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.
-7.799	-7.01	12.303	-4.923	-8.169	0.038

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 : 0.862 / q_NPA : 0.925

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	0.038	0.021	2.249	6.481	7.567	4.187	-1.952	-3.321	0.011
4	4	ILE	0	0.013	-0.009	1.985	-5.104	-5.840	8.085	-2.804	-4.545	0.026
5	5	GLN	0	-0.016	-0.018	3.925	-0.600	-0.161	0.031	-0.167	-0.303	0.001
6	6	TRP	0	0.026	0.021	5.921	1.457	1.457	0.000	0.000	0.000	0.000
7	7	LEU	0	0.003	-0.005	5.734	1.995	1.995	0.000	0.000	0.000	0.000
8	8	LYS	1	0.880	0.947	8.364	23.644	23.644	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.787	-0.892	10.230	-22.194	-22.194	0.000	0.000	0.000	0.000
10	10	GLY	0	0.037	0.017	12.048	1.259	1.259	0.000	0.000	0.000	0.000
11	11	GLY	0	0.003	0.005	10.795	0.722	0.722	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.011	11.817	0.076	0.076	0.000	0.000	0.000	0.000
13	13	SER	0	-0.050	-0.016	14.558	0.653	0.653	0.000	0.000	0.000	0.000
14	14	SER	0	0.014	0.012	12.486	0.603	0.603	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.015	-0.001	14.556	0.238	0.238	0.000	0.000	0.000	0.000
16	16	ARG	1	0.803	0.890	8.903	23.927	23.927	0.000	0.000	0.000	0.000
17	17	PRO	0	0.051	0.029	13.904	-0.212	-0.212	0.000	0.000	0.000	0.000
18	18	PRO	0	0.008	0.001	10.190	-0.949	-0.949	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.074	-0.034	6.351	0.726	0.726	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.950	-0.958	6.334	-40.521	-40.521	0.000	0.000	0.000	0.000

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