FMO DATABASE

FMODB ID: P822Y

Calculation Name: 1L2Y-A-MD4-15000ps

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	-54412.835997
FMO2-HF: Nuclear repulsion	46973.800046
FMO2-HF: Total energy	-7439.035951
FMO2-MP2: Total energy	-7461.376224

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.
7.02	12.304	4.737	-3.946	-6.073	0.011

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 : 0.866 / q_NPA : 0.903

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	0.059	0.045	3.307	5.268	9.809	0.127	-1.980	-2.687	-0.007
4	4	ILE	0	0.067	0.033	2.055	-2.506	-2.001	4.601	-1.892	-3.213	0.017
5	5	GLN	0	-0.049	-0.030	3.905	0.823	1.061	0.009	-0.074	-0.173	0.001
6	6	TRP	0	0.051	0.023	6.181	3.625	3.625	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.012	-0.007	6.841	2.479	2.479	0.000	0.000	0.000	0.000
8	8	LYS	1	0.900	0.961	7.979	28.471	28.471	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.851	-0.921	9.861	-25.407	-25.407	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.006	-0.007	12.033	1.223	1.223	0.000	0.000	0.000	0.000
11	11	GLY	0	0.037	0.022	11.089	0.892	0.892	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.052	-0.038	11.948	0.442	0.442	0.000	0.000	0.000	0.000
13	13	SER	0	-0.014	0.012	14.876	0.737	0.737	0.000	0.000	0.000	0.000
14	14	SER	0	0.017	0.023	14.675	1.089	1.089	0.000	0.000	0.000	0.000
15	15	GLY	0	0.011	0.012	16.535	-0.158	-0.158	0.000	0.000	0.000	0.000
16	16	ARG	1	0.816	0.891	9.294	26.447	26.447	0.000	0.000	0.000	0.000
17	17	PRO	0	0.022	0.021	14.766	-0.111	-0.111	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.030	-0.023	10.097	-1.028	-1.028	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.064	-0.041	6.895	0.698	0.698	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.918	-0.942	7.544	-35.964	-35.964	0.000	0.000	0.000	0.000

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