FMO DATABASE

FMODB ID: P94Y2

Calculation Name: 1L2Y-A-MD4-52800ps

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	-55232.338159
FMO2-HF: Nuclear repulsion	47793.29829
FMO2-HF: Total energy	-7439.039869
FMO2-MP2: Total energy	-7461.400587

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.
22.592	28.077	6.059	-3.657	-7.886	0.029

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 : 0.925

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	0.105	0.059	2.346	2.999	5.557	2.971	-2.079	-3.450	0.015
4	4	ILE	0	0.014	0.001	2.217	-4.974	-3.234	3.050	-1.202	-3.587	0.015
5	5	GLN	0	-0.059	-0.045	2.814	11.729	12.916	0.038	-0.376	-0.849	-0.001
6	6	TRP	0	-0.022	0.014	5.825	2.641	2.641	0.000	0.000	0.000	0.000
7	7	LEU	0	0.040	0.000	6.552	2.350	2.350	0.000	0.000	0.000	0.000
8	8	LYS	1	0.887	0.954	8.320	31.831	31.831	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.825	-0.884	10.332	-23.077	-23.077	0.000	0.000	0.000	0.000
10	10	GLY	0	0.017	0.007	12.181	1.349	1.349	0.000	0.000	0.000	0.000
11	11	GLY	0	0.040	0.001	10.761	0.909	0.909	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.033	-0.015	11.542	0.239	0.239	0.000	0.000	0.000	0.000
13	13	SER	0	-0.072	-0.032	14.696	0.503	0.503	0.000	0.000	0.000	0.000
14	14	SER	0	-0.017	0.020	13.035	0.662	0.662	0.000	0.000	0.000	0.000
15	15	GLY	0	0.052	0.025	15.551	0.677	0.677	0.000	0.000	0.000	0.000
16	16	ARG	1	0.777	0.863	9.780	25.099	25.099	0.000	0.000	0.000	0.000
17	17	PRO	0	0.085	0.033	13.399	-0.412	-0.412	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.072	-0.016	9.132	-0.984	-0.984	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.027	-0.023	5.397	0.031	0.031	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.950	-0.964	7.271	-28.980	-28.980	0.000	0.000	0.000	0.000

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