FMO DATABASE

FMODB ID: P39RL

Calculation Name: 1L2Y-A-MD4-79200ps

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	-55911.857762
FMO2-HF: Nuclear repulsion	48472.763815
FMO2-HF: Total energy	-7439.093947
FMO2-MP2: Total energy	-7461.450906

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.
1.794	1.67	16.167	-6.105	-9.938	0.046

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 : 0.861 / q_NPA : 0.934

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	0.052	0.058	2.112	2.083	2.713	7.535	-3.315	-4.850	0.025
4	4	ILE	0	0.015	-0.034	1.968	-6.124	-7.184	8.625	-2.673	-4.892	0.020
5	5	GLN	0	-0.041	-0.023	4.062	1.639	1.945	0.007	-0.117	-0.196	0.001
6	6	TRP	0	0.041	0.046	5.957	2.050	2.050	0.000	0.000	0.000	0.000
7	7	LEU	0	0.024	-0.010	5.737	2.223	2.223	0.000	0.000	0.000	0.000
8	8	LYS	1	0.912	0.952	8.336	28.075	28.075	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.829	-0.890	10.307	-21.597	-21.597	0.000	0.000	0.000	0.000
10	10	GLY	0	0.006	0.007	11.809	1.469	1.469	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	0.009	10.442	0.725	0.725	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.015	0.001	11.436	0.252	0.252	0.000	0.000	0.000	0.000
13	13	SER	0	-0.022	-0.005	14.602	0.949	0.949	0.000	0.000	0.000	0.000
14	14	SER	0	-0.058	-0.052	12.666	0.223	0.223	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.009	0.005	14.690	0.159	0.159	0.000	0.000	0.000	0.000
16	16	ARG	1	0.827	0.911	9.970	23.161	23.161	0.000	0.000	0.000	0.000
17	17	PRO	0	0.055	0.025	13.317	-0.171	-0.171	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.015	8.814	-0.776	-0.776	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.085	-0.029	6.052	0.139	0.139	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.949	-0.982	5.639	-32.685	-32.685	0.000	0.000	0.000	0.000

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