FMO DATABASE

FMODB ID: XR9L8

Calculation Name: 1L2Y-A-MD4-66200ps

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	-55225.473823
FMO2-HF: Nuclear repulsion	47786.416587
FMO2-HF: Total energy	-7439.057236
FMO2-MP2: Total energy	-7461.409918

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.
19.579	23.594	5.515	-2.949	-6.581	0.018

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 : 0.916 / q_NPA : 0.933

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	0.103	0.053	2.181	-0.788	1.549	4.693	-2.532	-4.498	0.017
4	4	ILE	0	-0.007	-0.006	2.531	-0.050	1.556	0.823	-0.416	-2.013	0.001
5	5	GLN	0	0.017	-0.009	4.954	6.260	6.260	0.000	0.000	0.000	0.000
6	6	TRP	0	-0.002	0.002	6.500	3.003	3.003	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.003	0.026	6.310	2.527	2.527	0.000	0.000	0.000	0.000
8	8	LYS	1	0.892	0.944	9.340	31.129	31.129	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.814	-0.879	11.125	-23.364	-23.364	0.000	0.000	0.000	0.000
10	10	GLY	0	0.042	0.028	12.723	1.405	1.405	0.000	0.000	0.000	0.000
11	11	GLY	0	0.014	-0.017	10.883	0.941	0.941	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.036	-0.006	11.883	0.203	0.203	0.000	0.000	0.000	0.000
13	13	SER	0	-0.022	-0.001	14.556	0.683	0.683	0.000	0.000	0.000	0.000
14	14	SER	0	-0.077	-0.055	12.559	0.616	0.616	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.029	0.001	15.084	0.315	0.315	0.000	0.000	0.000	0.000
16	16	ARG	1	0.825	0.880	9.647	24.747	24.747	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	0.005	12.626	-0.330	-0.330	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.020	0.003	8.515	-1.068	-1.068	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.075	-0.052	5.200	0.238	0.310	-0.001	-0.001	-0.070	0.000
20	20	SER	-1	-0.908	-0.925	7.561	-26.888	-26.888	0.000	0.000	0.000	0.000

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