FMO DATABASE

FMODB ID: 8JGLY

Calculation Name: 1L2Y-A-MD57-14100ps

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	-23306.606208
FMO2-HF: Nuclear repulsion	18704.395508
FMO2-HF: Total energy	-4602.210701
FMO2-MP2: Total energy	-4615.621537

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.
-57.57	-50.159	3.952	-4.201	-7.163	-0.028

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 : 0.909 / q_NPA : 0.950

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	-0.003	3.003	-2.666	-0.516	0.114	-1.057	-1.207	-0.005
4	4	GLN	0	0.061	0.047	5.297	3.743	3.915	-0.001	-0.005	-0.166	0.000
5	5	GLN	0	0.040	0.034	5.377	-3.825	-3.825	0.000	0.000	0.000	0.000
6	6	GLN	0	-0.041	-0.032	3.091	-2.069	0.324	1.124	-1.091	-2.427	-0.005
7	7	GLN	0	0.011	-0.011	6.365	-0.841	-0.841	0.000	0.000	0.000	0.000
8	8	GLN	0	-0.023	-0.006	5.650	0.025	0.025	0.000	0.000	0.000	0.000
9	9	GLN	0	-0.041	-0.022	3.917	-5.460	-5.238	0.000	-0.074	-0.147	0.000
10	10	GLN	-1	-0.887	-0.921	2.160	-46.477	-44.003	2.715	-1.974	-3.216	-0.018

Top

Graph

Manual

About

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