FMO DATABASE

FMODB ID: 4N64N

Calculation Name: 1L2Y-A-MD57-56700ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTU

Chain ID: A

ChEMBL ID:

UniProt ID: A2NN81

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	No
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	10
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-25023.228643
FMO2-HF: Nuclear repulsion	20420.895173
FMO2-HF: Total energy	-4602.33347
FMO2-MP2: Total energy	-4615.795704

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:GLN )

Summations of interaction energy for fragment #1(:1:GLN )

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.
-162.257	-156.563	31.545	-14.391	-22.85	-0.169

Interaction energy analysis for fragmet #1(:1:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.726 / q_NPA : 0.847

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	GLN	0	0.022	0.009	2.082	-12.817	-14.611	10.182	-1.448	-6.940	-0.016
4	4	GLN	0	0.026	0.005	4.023	2.263	2.470	0.005	-0.011	-0.201	0.000
5	5	GLN	0	-0.080	-0.066	5.711	-3.531	-3.531	0.000	0.000	0.000	0.000
6	6	GLN	0	0.032	0.045	1.959	-15.512	-15.798	6.355	-2.709	-3.361	-0.033
7	7	GLN	0	0.035	0.041	3.367	2.006	3.071	0.081	-0.283	-0.863	-0.002
8	8	GLN	0	0.060	-0.001	2.269	-19.862	-17.484	5.301	-3.852	-3.828	-0.044
9	9	GLN	0	-0.016	-0.016	2.554	-19.351	-16.391	1.893	-2.331	-2.522	-0.023
10	10	GLN	-1	-0.889	-0.924	2.052	-95.453	-94.289	7.728	-3.757	-5.135	-0.051

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