FMO DATABASE

FMODB ID: XQV1Y

Calculation Name: 1L2Y-A-MD4-94600ps

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	-55732.428228
FMO2-HF: Nuclear repulsion	48293.359229
FMO2-HF: Total energy	-7439.068999
FMO2-MP2: Total energy	-7461.413826

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.
15.068	18.455	9.023	-3.822	-8.588	0.027

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 : 0.866 / 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	0.138	0.064	2.528	3.696	5.982	1.949	-1.371	-2.864	0.008
4	4	ILE	0	-0.006	0.016	2.020	-6.160	-5.649	7.065	-2.216	-5.360	0.018
5	5	GLN	0	-0.020	-0.026	3.687	-0.331	0.259	0.009	-0.235	-0.364	0.001
6	6	TRP	0	0.000	-0.003	5.677	4.159	4.159	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.022	-0.025	6.588	2.543	2.543	0.000	0.000	0.000	0.000
8	8	LYS	1	0.898	0.956	6.674	37.211	37.211	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.782	-0.867	9.596	-27.003	-27.003	0.000	0.000	0.000	0.000
10	10	GLY	0	0.047	0.023	11.818	1.728	1.728	0.000	0.000	0.000	0.000
11	11	GLY	0	0.024	0.026	10.768	1.222	1.222	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.077	-0.053	11.740	-0.108	-0.108	0.000	0.000	0.000	0.000
13	13	SER	0	-0.033	-0.007	14.739	0.747	0.747	0.000	0.000	0.000	0.000
14	14	SER	0	-0.049	-0.040	12.165	0.052	0.052	0.000	0.000	0.000	0.000
15	15	GLY	0	0.009	0.023	14.138	-0.296	-0.296	0.000	0.000	0.000	0.000
16	16	ARG	1	0.828	0.909	8.714	28.090	28.090	0.000	0.000	0.000	0.000
17	17	PRO	0	0.009	-0.010	13.288	-0.371	-0.371	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	0.000	10.072	-1.017	-1.017	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.072	-0.031	5.746	0.234	0.234	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.934	-0.952	8.095	-29.328	-29.328	0.000	0.000	0.000	0.000

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