FMO DATABASE

FMODB ID: X66MZ

Calculation Name: 1L2Y-A-MD4-42300ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	20
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-55281.82333
FMO2-HF: Nuclear repulsion	47842.714233
FMO2-HF: Total energy	-7439.109097
FMO2-MP2: Total energy	-7461.467695

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:ASN)

Summations of interaction energy for fragment #1(:1:ASN)

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.
22.081	28.965	5.356	-4.44	-7.801	0.025

Interaction energy analysis for fragmet #1(:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.895 / q_NPA : 0.923

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	TYR	0	0.125	0.096	2.418	-0.757	3.583	2.000	-2.514	-3.826	0.005
4	4	ILE	0	0.001	-0.011	2.240	-4.940	-2.970	3.352	-1.693	-3.630	0.020
5	5	GLN	0	-0.061	-0.022	4.140	-0.295	0.279	0.004	-0.233	-0.345	0.000
6	6	TRP	0	0.003	-0.008	5.806	3.752	3.752	0.000	0.000	0.000	0.000
7	7	LEU	0	0.060	0.016	6.231	2.819	2.819	0.000	0.000	0.000	0.000
8	8	LYS	1	0.824	0.910	6.185	42.650	42.650	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.791	-0.886	9.933	-26.319	-26.319	0.000	0.000	0.000	0.000
10	10	GLY	0	0.042	0.029	11.460	1.783	1.783	0.000	0.000	0.000	0.000
11	11	GLY	0	0.015	0.018	10.885	0.998	0.998	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.099	-0.078	11.816	0.178	0.178	0.000	0.000	0.000	0.000
13	13	SER	0	0.013	0.032	15.136	0.886	0.886	0.000	0.000	0.000	0.000
14	14	SER	0	-0.062	-0.019	12.576	0.060	0.060	0.000	0.000	0.000	0.000
15	15	GLY	0	0.038	0.025	14.702	0.949	0.949	0.000	0.000	0.000	0.000
16	16	ARG	1	0.767	0.874	8.230	28.542	28.542	0.000	0.000	0.000	0.000
17	17	PRO	0	0.103	0.053	13.673	-0.348	-0.348	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.024	10.357	-1.408	-1.408	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.032	5.906	-0.011	-0.011	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.916	-0.944	9.008	-26.458	-26.458	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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