FMO DATABASE

FMODB ID: PZ6RN

Calculation Name: 1L2Y-A-MD4-50200ps

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	-55350.36453
FMO2-HF: Nuclear repulsion	47911.331775
FMO2-HF: Total energy	-7439.032755
FMO2-MP2: Total energy	-7461.356226

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.
0.71400000000001	-1.536	14.615	-5.069	-7.297	0.023

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 : 0.844 / q_NPA : 0.901

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	0.085	0.058	2.734	5.686	8.184	2.006	-1.519	-2.985	0.006
4	4	ILE	0	0.032	-0.007	1.817	-2.246	-7.431	12.597	-3.379	-4.033	0.015
5	5	GLN	0	-0.034	-0.014	3.639	-9.769	-9.332	0.012	-0.171	-0.279	0.002
6	6	TRP	0	0.009	-0.004	5.274	3.401	3.401	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.018	-0.015	6.201	2.701	2.701	0.000	0.000	0.000	0.000
8	8	LYS	1	0.873	0.931	7.549	33.127	33.127	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.781	-0.869	9.526	-26.538	-26.538	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.021	-0.014	11.200	1.558	1.558	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.005	0.010	10.485	1.063	1.063	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.041	-0.045	11.537	0.034	0.034	0.000	0.000	0.000	0.000
13	13	SER	0	-0.005	0.022	14.663	0.818	0.818	0.000	0.000	0.000	0.000
14	14	SER	0	-0.039	0.006	12.611	-0.312	-0.312	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	-0.006	14.636	0.813	0.813	0.000	0.000	0.000	0.000
16	16	ARG	1	0.825	0.921	8.601	28.681	28.681	0.000	0.000	0.000	0.000
17	17	PRO	0	0.050	0.012	13.227	-0.230	-0.230	0.000	0.000	0.000	0.000
18	18	PRO	0	0.016	-0.005	10.142	-1.266	-1.266	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.056	-0.027	5.862	-0.230	-0.230	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.943	-0.956	5.937	-36.577	-36.577	0.000	0.000	0.000	0.000

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