FMO DATABASE

FMODB ID: PJ379

Calculation Name: 1L2Y-A-MD4-33000ps

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	-55349.147421
FMO2-HF: Nuclear repulsion	47910.121877
FMO2-HF: Total energy	-7439.025544
FMO2-MP2: Total energy	-7461.371207

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.
19.954	25.383	8	-4.676	-8.754	0.023

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 : 0.881 / q_NPA : 0.916

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	0.124	0.068	2.109	-1.818	0.280	4.112	-2.511	-3.699	0.016
4	4	ILE	0	-0.004	-0.008	2.126	-5.155	-2.379	3.886	-2.021	-4.641	0.007
5	5	GLN	0	-0.055	-0.037	3.763	-0.543	0.012	0.002	-0.144	-0.414	0.000
6	6	TRP	0	0.049	0.034	6.105	3.491	3.491	0.000	0.000	0.000	0.000
7	7	LEU	0	0.029	0.002	6.551	2.548	2.548	0.000	0.000	0.000	0.000
8	8	LYS	1	0.896	0.958	6.159	42.805	42.805	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.867	-0.907	9.626	-22.092	-22.092	0.000	0.000	0.000	0.000
10	10	GLY	0	0.047	0.019	11.589	1.884	1.884	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.015	-0.003	10.619	0.780	0.780	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.089	-0.066	11.671	0.671	0.671	0.000	0.000	0.000	0.000
13	13	SER	0	-0.007	0.022	14.172	1.311	1.311	0.000	0.000	0.000	0.000
14	14	SER	0	-0.031	0.006	13.451	0.490	0.490	0.000	0.000	0.000	0.000
15	15	GLY	0	0.020	-0.003	15.373	0.696	0.696	0.000	0.000	0.000	0.000
16	16	ARG	1	0.830	0.890	9.227	25.862	25.862	0.000	0.000	0.000	0.000
17	17	PRO	0	0.036	0.020	13.510	-0.722	-0.722	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.019	-0.005	8.378	-0.700	-0.700	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.061	-0.024	5.679	0.764	0.764	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.940	-0.963	6.242	-30.318	-30.318	0.000	0.000	0.000	0.000

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