FMO DATABASE

FMODB ID: PKYV3

Calculation Name: 1L2Y-A-MD52-96800ps

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: 2019-08-09

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	-21931.813071
FMO2-HF: Nuclear repulsion	17329.63519
FMO2-HF: Total energy	-4602.177882
FMO2-MP2: Total energy	-4615.56888

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.
-7.096	-4.729	0.025	-0.647	-1.745	-0.002

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 : 0.886 / q_NPA : 0.930

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	-0.007	0.008	3.059	6.126	8.338	0.026	-0.636	-1.602	-0.002
4	4	GLN	0	0.022	0.007	4.977	3.179	3.334	-0.001	-0.011	-0.143	0.000
5	5	GLN	0	0.004	0.013	8.584	-1.131	-1.131	0.000	0.000	0.000	0.000
6	6	GLN	0	0.014	0.023	10.203	1.122	1.122	0.000	0.000	0.000	0.000
7	7	GLN	0	0.002	-0.023	13.518	-1.036	-1.036	0.000	0.000	0.000	0.000
8	8	GLN	0	-0.039	-0.018	15.944	1.185	1.185	0.000	0.000	0.000	0.000
9	9	GLN	0	-0.074	-0.047	18.291	0.110	0.110	0.000	0.000	0.000	0.000
10	10	GLN	-1	-0.866	-0.906	17.028	-16.651	-16.651	0.000	0.000	0.000	0.000

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