FMO DATABASE

FMODB ID: XN1NQ

Calculation Name: 1L2Y-A-MD4-19000ps

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	-55226.029107
FMO2-HF: Nuclear repulsion	47787.089283
FMO2-HF: Total energy	-7438.939825
FMO2-MP2: Total energy	-7461.259474

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.
16.31	18.211	11.593	-4.882	-8.611	0.023

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 : 0.884 / 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	0.096	0.049	1.994	-0.548	-1.378	8.301	-3.038	-4.433	0.023
4	4	ILE	0	0.023	0.006	2.158	-4.731	-3.051	3.280	-1.482	-3.477	0.002
5	5	GLN	0	-0.071	-0.061	3.135	1.284	2.305	0.013	-0.361	-0.673	-0.002
6	6	TRP	0	0.092	0.074	5.710	3.198	3.198	0.000	0.000	0.000	0.000
7	7	LEU	0	0.024	0.015	6.643	3.060	3.060	0.000	0.000	0.000	0.000
8	8	LYS	1	0.891	0.941	6.356	39.290	39.290	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.931	-0.940	9.739	-26.301	-26.301	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.016	-0.029	11.832	2.073	2.073	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.013	-0.005	11.238	1.049	1.049	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.064	-0.019	12.131	0.346	0.346	0.000	0.000	0.000	0.000
13	13	SER	0	-0.001	-0.014	15.358	1.015	1.015	0.000	0.000	0.000	0.000
14	14	SER	0	-0.022	-0.004	11.908	0.700	0.700	0.000	0.000	0.000	0.000
15	15	GLY	0	0.056	0.040	14.615	0.668	0.668	0.000	0.000	0.000	0.000
16	16	ARG	1	0.865	0.915	9.755	26.819	26.819	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.015	12.583	-0.735	-0.735	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.010	0.028	8.377	-1.262	-1.262	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.083	-0.076	5.128	0.392	0.422	-0.001	-0.001	-0.028	0.000
20	20	SER	-1	-0.913	-0.931	6.184	-30.007	-30.007	0.000	0.000	0.000	0.000

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