FMO DATABASE

FMODB ID: XYY82

Calculation Name: 1L2Y-A-MD4-39600ps

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	-55063.493215
FMO2-HF: Nuclear repulsion	47624.416062
FMO2-HF: Total energy	-7439.077153
FMO2-MP2: Total energy	-7461.412621

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.
-0.453	-6.119	20.666	-5.222	-9.779	0.049

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 : 0.896 / q_NPA : 0.934

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	0.036	0.021	1.908	4.043	0.142	12.231	-3.595	-4.735	0.031
4	4	ILE	0	0.035	0.001	1.966	-5.746	-7.807	8.421	-1.537	-4.823	0.017
5	5	GLN	0	-0.027	-0.033	3.881	-1.465	-1.169	0.014	-0.090	-0.221	0.001
6	6	TRP	0	0.005	0.000	5.717	1.907	1.907	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	0.015	6.656	1.516	1.516	0.000	0.000	0.000	0.000
8	8	LYS	1	0.866	0.948	7.821	25.919	25.919	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.848	-0.915	9.686	-24.135	-24.135	0.000	0.000	0.000	0.000
10	10	GLY	0	0.035	0.022	11.291	1.549	1.549	0.000	0.000	0.000	0.000
11	11	GLY	0	0.044	0.027	11.113	-0.885	-0.885	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.044	-0.027	12.203	0.411	0.411	0.000	0.000	0.000	0.000
13	13	SER	0	0.019	0.028	14.700	-0.079	-0.079	0.000	0.000	0.000	0.000
14	14	SER	0	-0.085	-0.042	13.304	0.819	0.819	0.000	0.000	0.000	0.000
15	15	GLY	0	0.071	0.053	15.857	0.112	0.112	0.000	0.000	0.000	0.000
16	16	ARG	1	0.841	0.898	8.574	25.822	25.822	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.001	0.007	12.942	-0.151	-0.151	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.005	0.001	8.928	-1.318	-1.318	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.043	-0.047	5.594	0.085	0.085	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.921	-0.945	8.011	-28.857	-28.857	0.000	0.000	0.000	0.000

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