FMO DATABASE

FMODB ID: XM24Z

Calculation Name: 1L2Y-A-MD50-65500ps

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	-23439.969805
FMO2-HF: Nuclear repulsion	18837.737
FMO2-HF: Total energy	-4602.232806
FMO2-MP2: Total energy	-4615.654509

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.
-99.26	-92.323	16.427	-10.383	-12.981	-0.025

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 : 0.837 / q_NPA : 0.902

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

Sort

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	0.005	0.022	2.632	-7.244	-0.734	0.918	-3.305	-4.123	-0.023
4	4	GLN	0	0.001	-0.009	3.317	-6.627	-5.837	0.042	-0.426	-0.406	-0.003
5	5	GLN	0	0.012	0.018	3.976	1.605	1.984	-0.001	-0.201	-0.177	-0.001
6	6	GLN	0	-0.026	-0.015	1.943	-20.446	-19.183	8.454	-4.906	-4.811	-0.021
7	7	GLN	0	0.059	0.014	1.955	-4.343	-7.580	6.934	-1.196	-2.502	0.024
8	8	GLN	0	-0.036	0.001	3.454	-3.914	-3.019	0.079	-0.231	-0.743	0.000
9	9	GLN	0	-0.065	-0.063	5.538	1.815	1.815	0.000	0.000	0.000	0.000
10	10	GLN	-1	-0.862	-0.888	3.912	-60.106	-59.769	0.001	-0.118	-0.219	-0.001

Top

Graph

Manual

About

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