FMO DATABASE

FMODB ID: P223R

Calculation Name: 1L2Y-A-MD4-36400ps

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	-55350.843609
FMO2-HF: Nuclear repulsion	47911.824061
FMO2-HF: Total energy	-7439.019548
FMO2-MP2: Total energy	-7461.344954

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.
18.41	21.42	8.238	-4.155	-7.092	0.009

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 : 0.896 / q_NPA : 0.959

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	0.098	0.055	2.683	4.754	7.647	0.798	-1.412	-2.280	0.002
4	4	ILE	0	-0.028	-0.029	1.945	-5.143	-5.452	7.415	-2.664	-4.441	0.006
5	5	GLN	0	-0.019	-0.024	3.838	3.290	3.716	0.025	-0.079	-0.371	0.001
6	6	TRP	0	0.039	0.030	6.092	2.431	2.431	0.000	0.000	0.000	0.000
7	7	LEU	0	0.010	-0.008	5.706	2.213	2.213	0.000	0.000	0.000	0.000
8	8	LYS	1	0.885	0.964	7.918	32.162	32.162	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.804	-0.890	9.975	-22.247	-22.247	0.000	0.000	0.000	0.000
10	10	GLY	0	0.024	0.019	11.457	1.661	1.661	0.000	0.000	0.000	0.000
11	11	GLY	0	0.005	-0.006	10.693	0.941	0.941	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.087	-0.057	11.566	0.441	0.441	0.000	0.000	0.000	0.000
13	13	SER	0	0.001	0.027	14.855	0.773	0.773	0.000	0.000	0.000	0.000
14	14	SER	0	-0.064	-0.016	12.950	0.573	0.573	0.000	0.000	0.000	0.000
15	15	GLY	0	0.041	0.002	15.155	0.459	0.459	0.000	0.000	0.000	0.000
16	16	ARG	1	0.832	0.903	9.269	26.939	26.939	0.000	0.000	0.000	0.000
17	17	PRO	0	0.007	0.004	13.760	-0.095	-0.095	0.000	0.000	0.000	0.000
18	18	PRO	0	0.010	0.006	8.757	-1.044	-1.044	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.097	-0.054	6.153	0.317	0.317	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.906	-0.937	7.365	-30.015	-30.015	0.000	0.000	0.000	0.000

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