FMO DATABASE

FMODB ID: P82MY

Calculation Name: 1L2Y-A-MD4-39200ps

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	-55133.396707
FMO2-HF: Nuclear repulsion	47694.455941
FMO2-HF: Total energy	-7438.940766
FMO2-MP2: Total energy	-7461.318367

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.
8.034	15.334	5.562	-4.166	-8.695	0.01

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 : 0.867 / q_NPA : 0.922

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	0.153	0.100	2.411	-2.353	1.575	1.425	-1.898	-3.455	0.007
4	4	ILE	0	-0.037	-0.028	2.244	-4.709	-2.397	4.134	-1.897	-4.550	0.004
5	5	GLN	0	-0.072	-0.046	3.575	3.247	4.089	0.004	-0.357	-0.488	-0.001
6	6	TRP	0	0.051	0.041	5.051	4.366	4.584	-0.001	-0.014	-0.202	0.000
7	7	LEU	0	-0.010	-0.021	7.005	3.000	3.000	0.000	0.000	0.000	0.000
8	8	LYS	1	0.865	0.943	7.805	28.345	28.345	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.801	-0.870	9.176	-27.701	-27.701	0.000	0.000	0.000	0.000
10	10	GLY	0	0.077	0.020	11.116	1.803	1.803	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.051	-0.002	11.314	1.228	1.228	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.043	-0.045	12.395	0.492	0.492	0.000	0.000	0.000	0.000
13	13	SER	0	0.013	0.024	15.055	0.680	0.680	0.000	0.000	0.000	0.000
14	14	SER	0	-0.019	-0.016	13.566	1.237	1.237	0.000	0.000	0.000	0.000
15	15	GLY	0	0.001	0.008	16.199	0.626	0.626	0.000	0.000	0.000	0.000
16	16	ARG	1	0.793	0.876	10.583	25.108	25.108	0.000	0.000	0.000	0.000
17	17	PRO	0	0.071	0.039	13.470	-0.199	-0.199	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	-0.008	9.996	-1.455	-1.455	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.112	-0.060	5.824	0.141	0.141	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.915	-0.935	6.988	-25.822	-25.822	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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