FMO DATABASE

FMODB ID: PLJG9

Calculation Name: 1L2Y-A-MD4-24800ps

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	-54873.035734
FMO2-HF: Nuclear repulsion	47434.04475
FMO2-HF: Total energy	-7438.990984
FMO2-MP2: Total energy	-7461.334431

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.
9.828	13.268	8.443	-4.387	-7.495	0.017

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 : 0.873 / q_NPA : 0.928

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	0.057	2.889	3.542	6.821	0.372	-1.442	-2.208	0.000
4	4	ILE	0	0.022	0.006	1.961	-3.851	-4.011	8.025	-2.935	-4.930	0.016
5	5	GLN	0	-0.029	0.000	3.702	2.550	2.871	0.046	-0.010	-0.357	0.001
6	6	TRP	0	0.034	0.009	5.826	2.875	2.875	0.000	0.000	0.000	0.000
7	7	LEU	0	0.024	-0.016	5.339	2.519	2.519	0.000	0.000	0.000	0.000
8	8	LYS	1	0.908	0.981	7.540	32.060	32.060	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.885	-0.947	9.163	-23.383	-23.383	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.028	0.002	11.067	1.992	1.992	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.021	-0.020	10.244	0.836	0.836	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.075	-0.061	11.156	0.649	0.649	0.000	0.000	0.000	0.000
13	13	SER	0	0.040	0.035	14.630	0.639	0.639	0.000	0.000	0.000	0.000
14	14	SER	0	-0.073	-0.023	13.263	1.198	1.198	0.000	0.000	0.000	0.000
15	15	GLY	0	0.063	0.042	15.186	0.436	0.436	0.000	0.000	0.000	0.000
16	16	ARG	1	0.833	0.907	13.160	21.478	21.478	0.000	0.000	0.000	0.000
17	17	PRO	0	0.090	0.058	13.907	-0.628	-0.628	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.051	-0.047	10.285	-1.079	-1.079	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.072	-0.009	6.493	0.935	0.935	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.917	-0.955	7.552	-32.940	-32.940	0.000	0.000	0.000	0.000

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