FMO DATABASE

FMODB ID: P49LN

Calculation Name: 1L2Y-A-MD4-59900ps

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	-55283.309845
FMO2-HF: Nuclear repulsion	47844.385449
FMO2-HF: Total energy	-7438.924396
FMO2-MP2: Total energy	-7461.301075

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.
29.728	35.484	8.486	-4.645	-9.598	0.018

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 : 0.885 / q_NPA : 0.921

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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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	0.071	2.079	-2.282	0.250	4.676	-2.761	-4.448	0.013
4	4	ILE	0	0.003	0.009	2.403	-5.162	-2.693	3.802	-1.663	-4.608	0.006
5	5	GLN	0	-0.055	-0.058	3.323	10.329	11.084	0.008	-0.221	-0.542	-0.001
6	6	TRP	0	0.025	0.038	5.717	3.206	3.206	0.000	0.000	0.000	0.000
7	7	LEU	0	0.037	-0.001	7.228	2.432	2.432	0.000	0.000	0.000	0.000
8	8	LYS	1	0.912	0.972	6.005	43.013	43.013	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.845	-0.886	9.451	-26.229	-26.229	0.000	0.000	0.000	0.000
10	10	GLY	0	0.059	0.011	11.837	1.799	1.799	0.000	0.000	0.000	0.000
11	11	GLY	0	0.035	0.018	10.969	1.276	1.276	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.075	-0.029	11.948	0.501	0.501	0.000	0.000	0.000	0.000
13	13	SER	0	-0.005	0.008	14.908	1.065	1.065	0.000	0.000	0.000	0.000
14	14	SER	0	-0.073	-0.038	13.203	0.519	0.519	0.000	0.000	0.000	0.000
15	15	GLY	0	0.044	0.019	15.505	0.505	0.505	0.000	0.000	0.000	0.000
16	16	ARG	1	0.744	0.856	9.078	27.238	27.238	0.000	0.000	0.000	0.000
17	17	PRO	0	0.059	0.028	13.654	-0.465	-0.465	0.000	0.000	0.000	0.000
18	18	PRO	0	0.001	-0.014	10.607	-1.005	-1.005	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.091	-0.014	6.639	0.472	0.472	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.925	-0.970	7.190	-27.484	-27.484	0.000	0.000	0.000	0.000

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