FMO DATABASE

FMODB ID: XN96Q

Calculation Name: 1L2Y-A-MD4-69200ps

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	-54973.318686
FMO2-HF: Nuclear repulsion	47534.278794
FMO2-HF: Total energy	-7439.039891
FMO2-MP2: Total energy	-7461.407115

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.
6.187	8.863	16	-7.031	-11.644	0.033

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 : 0.885 / 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	0.089	0.059	1.962	-1.470	-0.055	9.146	-4.600	-5.960	0.015
4	4	ILE	0	0.003	-0.016	2.065	-9.477	-8.984	6.848	-2.092	-5.249	0.017
5	5	GLN	0	-0.043	-0.033	3.838	-1.249	-0.481	0.006	-0.339	-0.435	0.001
6	6	TRP	0	0.003	0.011	5.484	3.530	3.530	0.000	0.000	0.000	0.000
7	7	LEU	0	0.042	0.031	6.492	2.566	2.566	0.000	0.000	0.000	0.000
8	8	LYS	1	0.827	0.907	6.639	32.770	32.770	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.834	-0.890	9.851	-26.489	-26.489	0.000	0.000	0.000	0.000
10	10	GLY	0	0.043	0.016	11.988	1.558	1.558	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	-0.014	10.523	1.076	1.076	0.000	0.000	0.000	0.000
12	12	PRO	0	0.002	0.001	11.610	-0.189	-0.189	0.000	0.000	0.000	0.000
13	13	SER	0	-0.046	-0.031	14.221	0.794	0.794	0.000	0.000	0.000	0.000
14	14	SER	0	0.001	0.018	12.332	0.446	0.446	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.036	-0.018	14.771	0.224	0.224	0.000	0.000	0.000	0.000
16	16	ARG	1	0.848	0.922	9.152	26.581	26.581	0.000	0.000	0.000	0.000
17	17	PRO	0	0.029	0.021	13.442	-0.279	-0.279	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.011	-0.007	9.484	-1.176	-1.176	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.095	-0.041	5.728	0.635	0.635	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.893	-0.941	8.734	-23.664	-23.664	0.000	0.000	0.000	0.000

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