FMO DATABASE

FMODB ID: X172Z

Calculation Name: 1L2Y-A-MD4-51500ps

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	-55300.179166
FMO2-HF: Nuclear repulsion	47861.147458
FMO2-HF: Total energy	-7439.031708
FMO2-MP2: Total energy	-7461.386493

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.
3.75	2.13	16.797	-5.691	-9.486	0.037

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 : 0.868 / q_NPA : 0.925

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

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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	0.080	0.059	2.429	4.704	7.241	3.077	-1.936	-3.678	0.016
4	4	ILE	0	0.010	-0.017	1.812	-6.193	-10.781	13.697	-3.554	-5.555	0.020
5	5	GLN	0	-0.016	0.003	3.883	-4.905	-4.474	0.023	-0.201	-0.253	0.001
6	6	TRP	0	0.014	-0.015	5.595	2.298	2.298	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.019	-0.016	5.668	2.124	2.124	0.000	0.000	0.000	0.000
8	8	LYS	1	0.940	0.975	7.918	27.599	27.599	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.858	-0.886	9.943	-23.080	-23.080	0.000	0.000	0.000	0.000
10	10	GLY	0	0.036	0.003	11.756	1.232	1.232	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.009	-0.017	10.238	0.986	0.986	0.000	0.000	0.000	0.000
12	12	PRO	0	0.007	-0.022	11.255	-0.138	-0.138	0.000	0.000	0.000	0.000
13	13	SER	0	-0.064	-0.002	14.366	1.012	1.012	0.000	0.000	0.000	0.000
14	14	SER	0	-0.015	0.003	12.502	0.611	0.611	0.000	0.000	0.000	0.000
15	15	GLY	0	0.000	-0.006	15.137	0.458	0.458	0.000	0.000	0.000	0.000
16	16	ARG	1	0.783	0.891	8.888	26.555	26.555	0.000	0.000	0.000	0.000
17	17	PRO	0	0.069	0.042	13.343	-0.161	-0.161	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	0.006	9.238	-1.211	-1.211	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.090	-0.041	5.906	0.731	0.731	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.921	-0.963	7.712	-28.872	-28.872	0.000	0.000	0.000	0.000

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