FMO DATABASE

FMODB ID: P539Z

Calculation Name: 1L2Y-A-MD4-11400ps

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	-55105.90491
FMO2-HF: Nuclear repulsion	47666.899181
FMO2-HF: Total energy	-7439.005729
FMO2-MP2: Total energy	-7461.375807

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.
21.067	24.463	11.632	-4.842	-10.186	0.029

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 : 0.898 / q_NPA : 0.929

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	0.126	0.064	2.382	2.247	3.522	3.640	-1.693	-3.222	0.013
4	4	ILE	0	-0.017	-0.018	2.057	-8.246	-7.633	7.916	-2.638	-5.891	0.018
5	5	GLN	0	-0.003	-0.001	2.793	7.510	8.849	0.077	-0.504	-0.912	-0.002
6	6	TRP	0	0.008	0.031	5.383	3.670	3.839	-0.001	-0.007	-0.161	0.000
7	7	LEU	0	0.008	-0.009	6.536	2.340	2.340	0.000	0.000	0.000	0.000
8	8	LYS	1	0.894	0.951	7.771	33.231	33.231	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.850	-0.921	9.527	-25.386	-25.386	0.000	0.000	0.000	0.000
10	10	GLY	0	0.040	0.024	11.873	1.799	1.799	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.008	-0.014	10.576	1.067	1.067	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.013	-0.009	11.466	0.517	0.517	0.000	0.000	0.000	0.000
13	13	SER	0	-0.040	-0.002	14.685	1.022	1.022	0.000	0.000	0.000	0.000
14	14	SER	0	-0.040	-0.011	13.165	0.136	0.136	0.000	0.000	0.000	0.000
15	15	GLY	0	0.003	-0.016	15.372	0.599	0.599	0.000	0.000	0.000	0.000
16	16	ARG	1	0.836	0.915	8.858	27.875	27.875	0.000	0.000	0.000	0.000
17	17	PRO	0	0.040	0.029	13.143	-0.382	-0.382	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	0.004	8.975	-1.389	-1.389	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.085	-0.049	5.542	0.642	0.642	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.913	-0.950	8.171	-26.185	-26.185	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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