FMO DATABASE

FMODB ID: PLJ69

Calculation Name: 1L2Y-A-MD4-30800ps

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	-55574.420021
FMO2-HF: Nuclear repulsion	48135.523268
FMO2-HF: Total energy	-7438.896753
FMO2-MP2: Total energy	-7461.274525

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.
34.603	36.533	11.924	-4.677	-9.177	0.029

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 : 0.903 / q_NPA : 0.944

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	0.156	0.084	2.217	2.802	3.914	4.141	-1.797	-3.456	0.017
4	4	ILE	0	-0.013	-0.023	1.956	-5.853	-6.143	7.752	-2.488	-4.974	0.012
5	5	GLN	0	-0.006	-0.021	3.144	6.855	7.963	0.031	-0.392	-0.747	0.000
6	6	TRP	0	-0.005	-0.002	5.665	3.349	3.349	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.001	-0.018	6.625	2.419	2.419	0.000	0.000	0.000	0.000
8	8	LYS	1	0.855	0.932	5.755	42.362	42.362	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.779	-0.856	9.482	-24.208	-24.208	0.000	0.000	0.000	0.000
10	10	GLY	0	0.050	0.014	11.352	1.824	1.824	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.046	-0.011	10.543	1.085	1.085	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.084	-0.065	11.397	0.517	0.517	0.000	0.000	0.000	0.000
13	13	SER	0	0.028	0.033	14.476	1.185	1.185	0.000	0.000	0.000	0.000
14	14	SER	0	-0.062	-0.001	13.201	0.272	0.272	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	0.000	15.323	0.738	0.738	0.000	0.000	0.000	0.000
16	16	ARG	1	0.794	0.887	8.778	28.023	28.023	0.000	0.000	0.000	0.000
17	17	PRO	0	0.092	0.052	13.211	-0.546	-0.546	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.032	-0.017	8.504	-1.274	-1.274	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.108	-0.049	5.417	0.011	0.011	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.879	-0.928	8.743	-24.958	-24.958	0.000	0.000	0.000	0.000

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