FMO DATABASE

FMODB ID: P226R

Calculation Name: 1L2Y-A-MD4-44400ps

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	-55207.272218
FMO2-HF: Nuclear repulsion	47768.315457
FMO2-HF: Total energy	-7438.95676
FMO2-MP2: Total energy	-7461.321611

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.
12.18	16.767	6.032	-3.551	-7.065	0.03

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 : 0.900 / q_NPA : 0.926

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	0.087	0.046	2.372	2.698	5.107	3.900	-2.405	-3.903	0.016
4	4	ILE	0	0.042	0.014	2.319	-3.312	-1.526	2.126	-1.002	-2.909	0.014
5	5	GLN	0	-0.021	-0.015	3.213	-0.208	0.184	0.006	-0.144	-0.253	0.000
6	6	TRP	0	0.008	0.022	6.080	2.432	2.432	0.000	0.000	0.000	0.000
7	7	LEU	0	0.014	-0.014	6.105	2.076	2.076	0.000	0.000	0.000	0.000
8	8	LYS	1	0.898	0.962	7.796	32.669	32.669	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.839	-0.892	10.213	-22.875	-22.875	0.000	0.000	0.000	0.000
10	10	GLY	0	0.018	-0.004	11.892	1.375	1.375	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	0.009	10.423	0.953	0.953	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.034	-0.027	11.399	0.431	0.431	0.000	0.000	0.000	0.000
13	13	SER	0	-0.018	-0.015	14.168	0.652	0.652	0.000	0.000	0.000	0.000
14	14	SER	0	-0.043	0.003	13.132	0.655	0.655	0.000	0.000	0.000	0.000
15	15	GLY	0	0.025	0.000	15.994	0.429	0.429	0.000	0.000	0.000	0.000
16	16	ARG	1	0.805	0.895	9.132	26.595	26.595	0.000	0.000	0.000	0.000
17	17	PRO	0	0.063	0.043	13.385	-0.025	-0.025	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.021	-0.006	9.540	-1.320	-1.320	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.083	-0.045	6.029	0.390	0.390	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.945	-0.961	7.589	-31.435	-31.435	0.000	0.000	0.000	0.000

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