FMO DATABASE

FMODB ID: JMYJ9

Calculation Name: 1L2Y-A-MD57-55900ps

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	-25426.583683
FMO2-HF: Nuclear repulsion	20824.302785
FMO2-HF: Total energy	-4602.280898
FMO2-MP2: Total energy	-4615.753062

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.
-161.908	-149.903	28.546	-18.056	-22.496	-0.126

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 : 0.809 / q_NPA : 0.917

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	0.042	0.007	1.880	-14.830	-15.389	15.876	-6.798	-8.520	0.005
4	4	GLN	0	0.068	0.046	3.328	2.377	2.188	0.012	0.362	-0.184	0.000
5	5	GLN	0	-0.031	-0.040	5.206	-5.036	-5.036	0.000	0.000	0.000	0.000
6	6	GLN	0	-0.012	-0.006	2.177	-5.041	-3.708	1.620	-1.091	-1.862	-0.007
7	7	GLN	0	-0.024	0.018	2.454	-5.836	-4.728	1.989	-0.830	-2.267	-0.014
8	8	GLN	0	0.049	0.003	2.329	-22.536	-19.169	3.350	-3.188	-3.530	-0.037
9	9	GLN	0	0.003	-0.012	2.442	-25.212	-21.660	2.466	-3.030	-2.988	-0.034
10	10	GLN	-1	-0.890	-0.934	2.486	-85.794	-82.401	3.233	-3.481	-3.145	-0.039

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