FMO DATABASE

FMODB ID: PKY33

Calculation Name: 1L2Y-A-MD52-84800ps

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	-21679.272564
FMO2-HF: Nuclear repulsion	17077.114341
FMO2-HF: Total energy	-4602.158223
FMO2-MP2: Total energy	-4615.553077

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.
-11.755	-8.389	0.357	-1.184	-2.54	-0.003

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 : 0.878 / q_NPA : 0.907

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	0.016	0.011	3.314	-0.140	2.118	0.252	-0.826	-1.685	-0.001
4	4	GLN	0	0.007	0.004	2.652	0.889	1.967	0.106	-0.358	-0.826	-0.002
5	5	GLN	0	-0.062	-0.053	5.235	0.409	0.439	-0.001	0.000	-0.029	0.000
6	6	GLN	0	0.068	0.041	8.179	-1.036	-1.036	0.000	0.000	0.000	0.000
7	7	GLN	0	-0.003	0.003	10.426	0.889	0.889	0.000	0.000	0.000	0.000
8	8	GLN	0	-0.029	-0.006	12.687	-1.045	-1.045	0.000	0.000	0.000	0.000
9	9	GLN	0	-0.076	-0.046	13.333	1.418	1.418	0.000	0.000	0.000	0.000
10	10	GLN	-1	-0.861	-0.904	15.149	-13.139	-13.139	0.000	0.000	0.000	0.000

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