FMO DATABASE

FMODB ID: P9842

Calculation Name: 1L2Y-A-MD4-97300ps

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	-55295.211601
FMO2-HF: Nuclear repulsion	47856.1467
FMO2-HF: Total energy	-7439.064901
FMO2-MP2: Total energy	-7461.404485

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.
18.57	22.34	0.365	-1.186	-2.948	-0.004

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 : 0.933

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	0.069	0.050	2.838	6.190	8.400	0.106	-0.801	-1.515	-0.002
4	4	ILE	0	0.017	-0.024	2.585	5.186	6.507	0.260	-0.353	-1.227	-0.002
5	5	GLN	0	0.007	-0.004	4.884	7.220	7.220	0.000	0.000	0.000	0.000
6	6	TRP	0	0.012	0.024	7.249	3.021	3.021	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.025	-0.012	6.978	3.126	3.126	0.000	0.000	0.000	0.000
8	8	LYS	1	0.890	0.941	6.425	40.395	40.395	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.814	-0.899	11.052	-24.085	-24.085	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.002	0.003	12.827	1.715	1.715	0.000	0.000	0.000	0.000
11	11	GLY	0	0.044	0.022	11.991	0.981	0.981	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.106	-0.060	12.913	0.150	0.150	0.000	0.000	0.000	0.000
13	13	SER	0	0.030	0.004	16.152	0.864	0.864	0.000	0.000	0.000	0.000
14	14	SER	0	-0.012	0.025	13.813	0.300	0.300	0.000	0.000	0.000	0.000
15	15	GLY	0	0.007	-0.012	15.703	0.374	0.374	0.000	0.000	0.000	0.000
16	16	ARG	1	0.807	0.903	10.842	25.434	25.434	0.000	0.000	0.000	0.000
17	17	PRO	0	0.054	0.048	13.408	-0.397	-0.397	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.058	-0.025	8.756	-1.061	-1.061	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.082	-0.064	5.536	0.981	0.981	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.898	-0.921	4.419	-51.824	-51.585	-0.001	-0.032	-0.206	0.000

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