FMO DATABASE

FMODB ID: PZ6NN

Calculation Name: 1L2Y-A-MD4-60300ps

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	-55259.019104
FMO2-HF: Nuclear repulsion	47820.009535
FMO2-HF: Total energy	-7439.009569
FMO2-MP2: Total energy	-7461.386226

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.
-16.314	-14.701	18.544	-9.112	-11.044	0.025

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 : 0.891 / q_NPA : 0.942

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	0.101	0.062	2.406	2.746	5.953	2.479	-2.281	-3.405	0.014
4	4	ILE	0	0.003	-0.018	1.826	-3.534	-7.824	14.089	-4.513	-5.285	0.036
5	5	GLN	0	-0.053	-0.044	2.450	-26.128	-23.432	1.976	-2.318	-2.354	-0.025
6	6	TRP	0	0.058	0.039	5.689	2.614	2.614	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.009	-0.025	6.008	2.113	2.113	0.000	0.000	0.000	0.000
8	8	LYS	1	0.927	0.944	7.315	30.801	30.801	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.781	-0.840	9.663	-25.689	-25.689	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.033	-0.013	11.208	1.579	1.579	0.000	0.000	0.000	0.000
11	11	GLY	0	0.026	0.034	10.836	1.168	1.168	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.038	-0.041	11.841	-0.105	-0.105	0.000	0.000	0.000	0.000
13	13	SER	0	-0.040	0.002	14.805	1.074	1.074	0.000	0.000	0.000	0.000
14	14	SER	0	-0.072	-0.037	12.933	0.083	0.083	0.000	0.000	0.000	0.000
15	15	GLY	0	0.044	0.023	15.144	0.515	0.515	0.000	0.000	0.000	0.000
16	16	ARG	1	0.787	0.873	9.052	26.598	26.598	0.000	0.000	0.000	0.000
17	17	PRO	0	0.050	0.046	13.010	-0.346	-0.346	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.006	-0.021	9.387	-1.076	-1.076	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.088	-0.021	6.111	0.494	0.494	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.903	-0.954	7.649	-29.221	-29.221	0.000	0.000	0.000	0.000

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