FMO DATABASE

FMODB ID: X639Z

Calculation Name: 1L2Y-A-MD4-4000ps

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	-55742.079619
FMO2-HF: Nuclear repulsion	48303.045003
FMO2-HF: Total energy	-7439.034617
FMO2-MP2: Total energy	-7461.374164

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.
-1.999	0.392	11.082	-5.204	-8.271	0.03

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 : 0.892 / 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	0.088	0.064	2.461	1.361	5.083	2.015	-2.327	-3.410	0.012
4	4	ILE	0	0.074	0.026	1.895	-5.347	-7.077	9.056	-2.747	-4.581	0.017
5	5	GLN	0	-0.015	-0.025	3.862	-1.646	-1.247	0.011	-0.130	-0.280	0.001
6	6	TRP	0	-0.008	0.029	5.869	2.460	2.460	0.000	0.000	0.000	0.000
7	7	LEU	0	0.024	0.000	5.664	2.095	2.095	0.000	0.000	0.000	0.000
8	8	LYS	1	0.870	0.953	7.902	26.476	26.476	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.841	-0.883	9.890	-22.668	-22.668	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	-0.015	11.390	1.486	1.486	0.000	0.000	0.000	0.000
11	11	GLY	0	0.031	-0.003	10.128	0.677	0.677	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.015	-0.012	11.066	0.235	0.235	0.000	0.000	0.000	0.000
13	13	SER	0	-0.009	0.012	14.299	0.899	0.899	0.000	0.000	0.000	0.000
14	14	SER	0	-0.046	-0.013	12.701	0.450	0.450	0.000	0.000	0.000	0.000
15	15	GLY	0	0.003	-0.008	15.026	0.572	0.572	0.000	0.000	0.000	0.000
16	16	ARG	1	0.828	0.898	9.425	26.621	26.621	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.001	13.505	-0.197	-0.197	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	-0.006	9.892	-1.383	-1.383	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.104	-0.044	6.057	0.079	0.079	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.929	-0.949	7.496	-34.169	-34.169	0.000	0.000	0.000	0.000

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