FMO DATABASE

FMODB ID: XVR81

Calculation Name: 1L2Y-A-MD4-11200ps

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	-55053.8739
FMO2-HF: Nuclear repulsion	47614.861613
FMO2-HF: Total energy	-7439.012287
FMO2-MP2: Total energy	-7461.335253

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.
18.748	23.994	6.789	-3.651	-8.384	0.017

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 : 0.893 / 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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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	0.106	0.064	2.363	1.641	4.437	2.803	-2.023	-3.576	0.010
4	4	ILE	0	0.004	-0.016	2.267	-6.611	-4.687	3.981	-1.491	-4.414	0.007
5	5	GLN	0	0.023	0.011	4.059	8.654	9.180	0.005	-0.137	-0.394	0.000
6	6	TRP	0	-0.029	0.016	5.925	2.803	2.803	0.000	0.000	0.000	0.000
7	7	LEU	0	0.025	-0.005	6.906	2.421	2.421	0.000	0.000	0.000	0.000
8	8	LYS	1	0.915	0.968	8.241	27.777	27.777	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.862	-0.909	10.198	-22.610	-22.610	0.000	0.000	0.000	0.000
10	10	GLY	0	0.030	0.024	11.578	1.512	1.512	0.000	0.000	0.000	0.000
11	11	GLY	0	0.009	-0.026	10.716	1.137	1.137	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.026	-0.009	11.546	0.295	0.295	0.000	0.000	0.000	0.000
13	13	SER	0	-0.020	-0.004	14.877	0.598	0.598	0.000	0.000	0.000	0.000
14	14	SER	0	-0.063	-0.023	12.864	0.706	0.706	0.000	0.000	0.000	0.000
15	15	GLY	0	0.034	0.016	15.264	0.542	0.542	0.000	0.000	0.000	0.000
16	16	ARG	1	0.790	0.872	8.829	27.071	27.071	0.000	0.000	0.000	0.000
17	17	PRO	0	0.011	0.014	13.387	-0.370	-0.370	0.000	0.000	0.000	0.000
18	18	PRO	0	0.041	0.012	9.585	-1.163	-1.163	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.130	-0.061	5.538	0.177	0.177	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.887	-0.926	8.211	-25.832	-25.832	0.000	0.000	0.000	0.000

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