FMO DATABASE

FMODB ID: P522Z

Calculation Name: 1L2Y-A-MD4-55800ps

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	-55253.497156
FMO2-HF: Nuclear repulsion	47814.491173
FMO2-HF: Total energy	-7439.005984
FMO2-MP2: Total energy	-7461.345854

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.
26.567	29.076	8.891	-4.371	-7.03	0.026

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 : 0.895 / q_NPA : 0.931

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	0.031	0.004	3.209	4.243	6.948	0.256	-1.120	-1.841	0.000
4	4	ILE	0	0.011	0.003	1.943	-2.242	-3.419	8.616	-2.995	-4.444	0.025
5	5	GLN	0	-0.015	-0.019	3.467	-1.604	-0.775	0.020	-0.244	-0.606	0.001
6	6	TRP	0	0.022	0.023	5.154	4.376	4.528	-0.001	-0.012	-0.139	0.000
7	7	LEU	0	-0.017	-0.006	6.078	2.559	2.559	0.000	0.000	0.000	0.000
8	8	LYS	1	0.896	0.942	5.868	40.710	40.710	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.839	-0.888	9.167	-24.314	-24.314	0.000	0.000	0.000	0.000
10	10	GLY	0	0.041	-0.001	11.435	1.827	1.827	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.013	-0.010	10.780	0.860	0.860	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.048	-0.034	11.566	0.451	0.451	0.000	0.000	0.000	0.000
13	13	SER	0	-0.031	-0.011	14.996	0.654	0.654	0.000	0.000	0.000	0.000
14	14	SER	0	-0.039	0.011	13.209	0.503	0.503	0.000	0.000	0.000	0.000
15	15	GLY	0	0.054	0.019	15.349	0.592	0.592	0.000	0.000	0.000	0.000
16	16	ARG	1	0.796	0.888	9.105	27.289	27.289	0.000	0.000	0.000	0.000
17	17	PRO	0	0.065	0.037	13.610	-0.532	-0.532	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.025	-0.024	9.989	-1.203	-1.203	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.118	-0.067	6.383	0.221	0.221	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.886	-0.912	8.760	-27.823	-27.823	0.000	0.000	0.000	0.000

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