FMO DATABASE

FMODB ID: XN1VQ

Calculation Name: 1L2Y-A-MD4-10800ps

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	-54647.376228
FMO2-HF: Nuclear repulsion	47208.36434
FMO2-HF: Total energy	-7439.011888
FMO2-MP2: Total energy	-7461.352924

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.
8.751	12.947	5.669	-3.534	-6.331	0.024

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 : 0.871 / q_NPA : 0.913

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	0.060	0.018	2.832	6.075	9.735	1.512	-1.939	-3.233	0.006
4	4	ILE	0	0.031	0.015	2.036	-2.996	-2.714	4.148	-1.536	-2.894	0.018
5	5	GLN	0	0.001	0.009	4.038	-0.874	-0.620	0.009	-0.059	-0.204	0.000
6	6	TRP	0	-0.031	-0.022	6.183	1.886	1.886	0.000	0.000	0.000	0.000
7	7	LEU	0	0.012	-0.006	6.663	1.746	1.746	0.000	0.000	0.000	0.000
8	8	LYS	1	0.906	0.957	8.269	27.617	27.617	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.813	-0.898	10.135	-22.185	-22.185	0.000	0.000	0.000	0.000
10	10	GLY	0	0.019	0.012	11.729	1.482	1.482	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.024	-0.006	11.117	0.644	0.644	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.009	-0.020	12.098	0.086	0.086	0.000	0.000	0.000	0.000
13	13	SER	0	-0.047	-0.023	15.080	0.573	0.573	0.000	0.000	0.000	0.000
14	14	SER	0	-0.054	0.007	13.242	0.453	0.453	0.000	0.000	0.000	0.000
15	15	GLY	0	0.062	0.027	15.869	0.320	0.320	0.000	0.000	0.000	0.000
16	16	ARG	1	0.826	0.921	8.589	25.896	25.896	0.000	0.000	0.000	0.000
17	17	PRO	0	0.039	0.016	13.911	-0.403	-0.403	0.000	0.000	0.000	0.000
18	18	PRO	0	0.001	-0.016	10.443	-1.090	-1.090	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.104	-0.048	6.909	-0.125	-0.125	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.913	-0.939	9.062	-30.354	-30.354	0.000	0.000	0.000	0.000

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