FMO DATABASE

FMODB ID: XV2V1

Calculation Name: 1L2Y-A-MD4-600ps

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: 2018-02-27

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. 1.20171205

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	-54314.168276
FMO2-HF: Nuclear repulsion	46875.142237
FMO2-HF: Total energy	-7439.026038
FMO2-MP2: Total energy	-7461.343939

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.
-30.674	-24.311	1.068	-3.409	-4.022	-0.033

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 : 0.854 / q_NPA : 0.924

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	0.069	0.034	3.781	2.458	3.902	-0.016	-0.581	-0.847	-0.001
4	4	ILE	0	0.048	0.010	6.440	5.171	5.171	0.000	0.000	0.000	0.000
5	5	GLN	0	0.008	-0.011	7.886	4.478	4.478	0.000	0.000	0.000	0.000
6	6	TRP	0	0.042	0.035	8.306	0.668	0.668	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.020	-0.020	9.996	2.552	2.552	0.000	0.000	0.000	0.000
8	8	LYS	1	0.935	0.991	12.460	24.968	24.968	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.910	-0.934	12.559	-21.701	-21.701	0.000	0.000	0.000	0.000
10	10	GLY	0	0.022	-0.003	14.851	1.019	1.019	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.005	-0.022	12.730	0.531	0.531	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.073	-0.055	13.757	0.154	0.154	0.000	0.000	0.000	0.000
13	13	SER	0	0.015	0.015	15.735	0.426	0.426	0.000	0.000	0.000	0.000
14	14	SER	0	-0.050	0.001	13.633	0.639	0.639	0.000	0.000	0.000	0.000
15	15	GLY	0	0.014	0.003	16.163	0.064	0.064	0.000	0.000	0.000	0.000
16	16	ARG	1	0.895	0.949	10.465	23.982	23.982	0.000	0.000	0.000	0.000
17	17	PRO	0	0.067	0.038	10.480	-0.385	-0.385	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.007	6.366	0.068	0.068	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.062	-0.036	4.812	1.420	1.420	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.926	-0.951	2.644	-77.186	-72.267	1.084	-2.828	-3.175	-0.032

Top

Graph

Manual

About

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