FMO DATABASE

FMODB ID: X63JZ

Calculation Name: 1L2Y-A-MD4-8000ps

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	-55508.657335
FMO2-HF: Nuclear repulsion	48069.650564
FMO2-HF: Total energy	-7439.006771
FMO2-MP2: Total energy	-7461.404392

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.
14.524	19.016	7.669	-3.796	-8.366	0.02

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 : 0.867 / q_NPA : 0.907

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	0.095	0.064	2.335	-1.680	0.267	4.791	-2.242	-4.496	0.015
4	4	ILE	0	0.008	0.001	2.324	-6.014	-3.816	2.878	-1.452	-3.624	0.005
5	5	GLN	0	-0.009	-0.016	4.072	3.947	4.294	0.000	-0.102	-0.246	0.000
6	6	TRP	0	0.004	-0.009	6.091	3.521	3.521	0.000	0.000	0.000	0.000
7	7	LEU	0	0.019	0.014	7.046	2.684	2.684	0.000	0.000	0.000	0.000
8	8	LYS	1	0.913	0.964	7.947	27.402	27.402	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.910	-0.955	9.800	-20.775	-20.775	0.000	0.000	0.000	0.000
10	10	GLY	0	0.050	0.024	11.884	1.750	1.750	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.018	-0.006	11.100	1.054	1.054	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.019	0.007	12.091	0.528	0.528	0.000	0.000	0.000	0.000
13	13	SER	0	-0.060	-0.018	14.521	0.912	0.912	0.000	0.000	0.000	0.000
14	14	SER	0	-0.018	-0.015	13.737	0.570	0.570	0.000	0.000	0.000	0.000
15	15	GLY	0	0.038	0.008	16.085	0.463	0.463	0.000	0.000	0.000	0.000
16	16	ARG	1	0.812	0.915	9.094	26.390	26.390	0.000	0.000	0.000	0.000
17	17	PRO	0	0.064	0.032	12.816	-0.466	-0.466	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.009	8.593	-1.226	-1.226	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.058	-0.026	5.228	0.177	0.177	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.954	-0.977	6.587	-24.713	-24.713	0.000	0.000	0.000	0.000

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