FMO DATABASE

FMODB ID: PJL99

Calculation Name: 1L2Y-A-MD4-77300ps

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	-55393.419037
FMO2-HF: Nuclear repulsion	47954.408214
FMO2-HF: Total energy	-7439.010823
FMO2-MP2: Total energy	-7461.396607

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.
0.892	7.213	3.877	-3.32	-6.88	0.021

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 : 0.922 / q_NPA : 0.938

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	0.115	0.064	2.577	3.450	6.827	1.225	-1.683	-2.919	0.007
4	4	ILE	0	0.013	0.004	2.339	-2.256	0.290	2.653	-1.540	-3.659	0.014
5	5	GLN	0	-0.018	-0.030	4.116	-0.760	-0.460	0.000	-0.094	-0.207	0.000
6	6	TRP	0	0.004	0.039	6.230	2.951	2.951	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.011	-0.014	6.242	2.871	2.871	0.000	0.000	0.000	0.000
8	8	LYS	1	0.852	0.927	8.405	28.442	28.442	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.777	-0.865	10.467	-19.731	-19.731	0.000	0.000	0.000	0.000
10	10	GLY	0	0.083	0.050	12.276	1.194	1.194	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.026	-0.015	10.759	0.760	0.760	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.052	-0.033	11.619	0.315	0.315	0.000	0.000	0.000	0.000
13	13	SER	0	-0.009	0.000	14.941	0.668	0.668	0.000	0.000	0.000	0.000
14	14	SER	0	-0.008	0.008	12.919	0.415	0.415	0.000	0.000	0.000	0.000
15	15	GLY	0	0.017	-0.003	15.078	0.296	0.296	0.000	0.000	0.000	0.000
16	16	ARG	1	0.776	0.867	11.317	22.864	22.864	0.000	0.000	0.000	0.000
17	17	PRO	0	0.019	-0.003	13.888	-0.406	-0.406	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.019	0.013	9.949	-0.842	-0.842	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.040	-0.017	6.392	0.099	0.099	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.937	-0.971	4.924	-39.438	-39.340	-0.001	-0.003	-0.095	0.000

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