FMO DATABASE

FMODB ID: XQ15Y

Calculation Name: 1L2Y-A-MD4-28000ps

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	-55682.781653
FMO2-HF: Nuclear repulsion	48243.922408
FMO2-HF: Total energy	-7438.859245
FMO2-MP2: Total energy	-7461.241878

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.
10.367	15.131	6.812	-4.154	-7.424	0.018

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 : 0.865 / q_NPA : 0.902

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	0.092	0.064	2.487	1.422	5.377	1.549	-2.075	-3.430	0.003
4	4	ILE	0	0.031	-0.006	2.012	-5.925	-5.594	5.247	-1.870	-3.708	0.014
5	5	GLN	0	-0.057	-0.004	3.877	0.202	0.680	0.016	-0.209	-0.286	0.001
6	6	TRP	0	0.012	-0.011	5.862	3.823	3.823	0.000	0.000	0.000	0.000
7	7	LEU	0	0.020	0.019	6.120	2.183	2.183	0.000	0.000	0.000	0.000
8	8	LYS	1	0.927	0.962	7.056	33.725	33.725	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.889	-0.896	9.835	-20.343	-20.343	0.000	0.000	0.000	0.000
10	10	GLY	0	0.037	0.025	11.540	1.508	1.508	0.000	0.000	0.000	0.000
11	11	GLY	0	0.017	-0.027	10.746	1.218	1.218	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.050	-0.038	11.714	0.102	0.102	0.000	0.000	0.000	0.000
13	13	SER	0	-0.064	-0.001	15.056	0.904	0.904	0.000	0.000	0.000	0.000
14	14	SER	0	-0.018	-0.027	12.442	0.146	0.146	0.000	0.000	0.000	0.000
15	15	GLY	0	0.014	0.001	14.412	0.864	0.864	0.000	0.000	0.000	0.000
16	16	ARG	1	0.854	0.913	11.412	24.048	24.048	0.000	0.000	0.000	0.000
17	17	PRO	0	0.065	0.040	13.438	0.016	0.016	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.011	-0.005	9.820	-1.215	-1.215	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.045	6.209	0.161	0.161	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.920	-0.946	5.976	-32.472	-32.472	0.000	0.000	0.000	0.000

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