FMO DATABASE

FMODB ID: XN95Q

Calculation Name: 1L2Y-A-MD4-85400ps

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	-55016.581416
FMO2-HF: Nuclear repulsion	47577.498306
FMO2-HF: Total energy	-7439.08311
FMO2-MP2: Total energy	-7461.437677

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.
34.51	37.21	0.039	-0.65	-2.09	0

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 : 0.886 / q_NPA : 0.930

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	0.087	0.028	3.413	4.067	5.447	0.006	-0.386	-1.001	0.001
4	4	ILE	0	0.072	0.041	3.067	4.590	5.546	0.034	-0.210	-0.780	-0.001
5	5	GLN	0	-0.032	-0.027	3.928	7.998	8.362	-0.001	-0.054	-0.309	0.000
6	6	TRP	0	-0.004	-0.007	6.199	3.445	3.445	0.000	0.000	0.000	0.000
7	7	LEU	0	0.029	0.010	7.373	3.351	3.351	0.000	0.000	0.000	0.000
8	8	LYS	1	0.839	0.922	8.610	33.069	33.069	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.816	-0.906	10.483	-25.737	-25.737	0.000	0.000	0.000	0.000
10	10	GLY	0	0.062	0.033	12.472	2.054	2.054	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.033	-0.024	12.048	0.900	0.900	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.048	-0.022	12.948	0.487	0.487	0.000	0.000	0.000	0.000
13	13	SER	0	-0.042	-0.020	16.201	0.715	0.715	0.000	0.000	0.000	0.000
14	14	SER	0	0.003	0.015	13.596	0.325	0.325	0.000	0.000	0.000	0.000
15	15	GLY	0	0.040	0.020	15.675	0.159	0.159	0.000	0.000	0.000	0.000
16	16	ARG	1	0.781	0.901	9.169	28.660	28.660	0.000	0.000	0.000	0.000
17	17	PRO	0	0.036	0.032	14.111	-0.525	-0.525	0.000	0.000	0.000	0.000
18	18	PRO	0	0.015	-0.004	9.729	-1.395	-1.395	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.075	-0.042	5.660	0.473	0.473	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.933	-0.949	8.749	-28.126	-28.126	0.000	0.000	0.000	0.000

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