FMO DATABASE

FMODB ID: P39JL

Calculation Name: 1L2Y-A-MD4-59000ps

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	-55370.540944
FMO2-HF: Nuclear repulsion	47931.56062
FMO2-HF: Total energy	-7438.980324
FMO2-MP2: Total energy	-7461.367348

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.
8.65	8.99	19.4	-7.216	-12.524	0.03

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 : 0.935 / q_NPA : 0.945

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	0.118	0.073	1.978	0.003	0.998	8.640	-3.981	-5.654	0.012
4	4	ILE	0	-0.025	-0.029	1.947	-10.869	-12.416	10.740	-2.884	-6.308	0.018
5	5	GLN	0	0.013	-0.015	3.265	3.190	4.082	0.020	-0.351	-0.562	0.000
6	6	TRP	0	0.029	0.044	5.556	3.081	3.081	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.012	-0.012	6.344	2.660	2.660	0.000	0.000	0.000	0.000
8	8	LYS	1	0.864	0.946	7.540	30.575	30.575	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.762	-0.891	9.523	-24.703	-24.703	0.000	0.000	0.000	0.000
10	10	GLY	0	0.020	0.024	11.706	1.834	1.834	0.000	0.000	0.000	0.000
11	11	GLY	0	0.023	-0.019	10.164	0.875	0.875	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.070	-0.032	11.017	0.428	0.428	0.000	0.000	0.000	0.000
13	13	SER	0	-0.021	0.009	13.927	0.699	0.699	0.000	0.000	0.000	0.000
14	14	SER	0	-0.057	-0.017	12.276	0.403	0.403	0.000	0.000	0.000	0.000
15	15	GLY	0	0.015	0.002	14.484	0.770	0.770	0.000	0.000	0.000	0.000
16	16	ARG	1	0.786	0.893	9.015	26.494	26.494	0.000	0.000	0.000	0.000
17	17	PRO	0	0.063	0.033	13.190	-0.567	-0.567	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.023	-0.019	9.447	-1.083	-1.083	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.061	-0.017	6.122	0.694	0.694	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.935	-0.958	8.698	-25.834	-25.834	0.000	0.000	0.000	0.000

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