FMO DATABASE

FMODB ID: X1JGZ

Calculation Name: 1L2Y-A-MD4-7100ps

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	-55540.455039
FMO2-HF: Nuclear repulsion	48101.474452
FMO2-HF: Total energy	-7438.980588
FMO2-MP2: Total energy	-7461.333701

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.
18.226	18.754	11.982	-4.847	-7.661	0.042

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 : 0.870 / q_NPA : 0.911

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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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	0.095	0.066	1.887	0.425	-1.965	9.969	-3.484	-4.095	0.025
4	4	ILE	0	0.027	0.003	2.393	-7.635	-5.207	2.012	-1.148	-3.291	0.017
5	5	GLN	0	-0.013	-0.006	4.101	3.971	4.461	0.001	-0.215	-0.275	0.000
6	6	TRP	0	0.059	0.023	5.790	3.150	3.150	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.035	-0.026	6.942	2.179	2.179	0.000	0.000	0.000	0.000
8	8	LYS	1	0.924	0.974	7.874	32.021	32.021	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.946	-0.975	10.020	-21.242	-21.242	0.000	0.000	0.000	0.000
10	10	GLY	0	0.069	0.051	11.831	1.090	1.090	0.000	0.000	0.000	0.000
11	11	GLY	0	0.007	0.002	10.426	1.006	1.006	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.029	-0.020	11.444	0.471	0.471	0.000	0.000	0.000	0.000
13	13	SER	0	-0.014	0.012	14.013	0.699	0.699	0.000	0.000	0.000	0.000
14	14	SER	0	-0.073	-0.034	13.075	0.360	0.360	0.000	0.000	0.000	0.000
15	15	GLY	0	0.059	0.016	15.535	0.540	0.540	0.000	0.000	0.000	0.000
16	16	ARG	1	0.757	0.884	9.025	26.589	26.589	0.000	0.000	0.000	0.000
17	17	PRO	0	0.091	0.041	13.142	-0.355	-0.355	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.002	8.438	-1.002	-1.002	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.119	-0.069	6.268	0.431	0.431	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.914	-0.939	7.315	-24.472	-24.472	0.000	0.000	0.000	0.000

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