FMO DATABASE

FMODB ID: P52YZ

Calculation Name: 1L2Y-A-MD4-63800ps

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	-55333.475119
FMO2-HF: Nuclear repulsion	47894.554689
FMO2-HF: Total energy	-7438.920429
FMO2-MP2: Total energy	-7461.318639

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.
14.925	18.656	14.036	-7.272	-10.494	0.029

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 : 0.910 / q_NPA : 0.929

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	0.061	0.056	2.462	2.001	6.487	2.652	-2.832	-4.306	0.010
4	4	ILE	0	0.044	0.000	1.845	-6.387	-8.800	11.324	-3.677	-5.234	0.023
5	5	GLN	0	-0.062	-0.042	3.386	-1.975	-0.317	0.060	-0.763	-0.954	-0.004
6	6	TRP	0	0.093	0.051	5.948	2.507	2.507	0.000	0.000	0.000	0.000
7	7	LEU	0	0.011	0.018	5.733	2.291	2.291	0.000	0.000	0.000	0.000
8	8	LYS	1	0.844	0.910	6.196	37.610	37.610	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.821	-0.898	9.811	-23.700	-23.700	0.000	0.000	0.000	0.000
10	10	GLY	0	0.004	0.013	11.277	1.673	1.673	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.016	-0.022	10.324	0.972	0.972	0.000	0.000	0.000	0.000
12	12	PRO	0	0.029	0.007	11.314	0.127	0.127	0.000	0.000	0.000	0.000
13	13	SER	0	-0.086	-0.035	14.488	0.719	0.719	0.000	0.000	0.000	0.000
14	14	SER	0	0.013	0.012	12.722	0.452	0.452	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.024	-0.002	14.799	-0.002	-0.002	0.000	0.000	0.000	0.000
16	16	ARG	1	0.850	0.902	9.737	25.312	25.312	0.000	0.000	0.000	0.000
17	17	PRO	0	0.002	0.020	13.304	-0.605	-0.605	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.013	8.979	-1.052	-1.052	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.118	-0.042	6.048	0.505	0.505	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.854	-0.928	9.083	-25.523	-25.523	0.000	0.000	0.000	0.000

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