FMO DATABASE

FMODB ID: PK3Y3

Calculation Name: 1L2Y-A-MD4-41900ps

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	-54866.336277
FMO2-HF: Nuclear repulsion	47427.349859
FMO2-HF: Total energy	-7438.986419
FMO2-MP2: Total energy	-7461.311058

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.
14.197	15.797	12.645	-5.652	-8.592	0.04

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 : 0.882 / q_NPA : 0.921

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	0.055	2.370	3.233	6.414	2.672	-2.328	-3.525	0.015
4	4	ILE	0	0.004	-0.010	1.916	-4.348	-6.175	9.948	-3.292	-4.828	0.024
5	5	GLN	0	-0.056	-0.022	3.763	-2.255	-2.009	0.025	-0.032	-0.239	0.001
6	6	TRP	0	-0.037	-0.027	6.037	2.301	2.301	0.000	0.000	0.000	0.000
7	7	LEU	0	0.038	0.004	5.979	1.639	1.639	0.000	0.000	0.000	0.000
8	8	LYS	1	0.887	0.944	7.575	31.189	31.189	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.784	-0.882	9.890	-22.842	-22.842	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	0.012	11.367	1.384	1.384	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	0.003	10.953	0.826	0.826	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.038	-0.019	11.924	0.105	0.105	0.000	0.000	0.000	0.000
13	13	SER	0	0.028	0.013	15.059	0.654	0.654	0.000	0.000	0.000	0.000
14	14	SER	0	-0.066	-0.015	12.887	0.271	0.271	0.000	0.000	0.000	0.000
15	15	GLY	0	0.048	0.020	14.882	0.584	0.584	0.000	0.000	0.000	0.000
16	16	ARG	1	0.788	0.891	8.808	25.189	25.189	0.000	0.000	0.000	0.000
17	17	PRO	0	0.038	0.007	13.180	-0.062	-0.062	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.029	9.148	-1.420	-1.420	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.090	-0.070	6.128	0.418	0.418	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.925	-0.949	9.333	-22.669	-22.669	0.000	0.000	0.000	0.000

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