FMO DATABASE

FMODB ID: PJ3K9

Calculation Name: 1L2Y-A-MD4-29000ps

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	-54889.448361
FMO2-HF: Nuclear repulsion	47450.426947
FMO2-HF: Total energy	-7439.021414
FMO2-MP2: Total energy	-7461.37791

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.
29.664	37.215	7.981	-5.545	-9.988	0.022

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 : 0.892 / q_NPA : 0.913

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	0.103	0.079	2.392	0.030	4.342	1.636	-2.483	-3.466	0.015
4	4	ILE	0	0.003	-0.013	2.412	-5.934	-3.439	4.722	-2.087	-5.129	0.016
5	5	GLN	0	-0.036	-0.031	1.945	13.208	13.952	1.623	-0.975	-1.393	-0.009
6	6	TRP	0	0.034	0.044	5.798	3.015	3.015	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.020	0.006	6.850	2.337	2.337	0.000	0.000	0.000	0.000
8	8	LYS	1	0.848	0.904	7.970	31.853	31.853	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.807	-0.881	9.911	-26.075	-26.075	0.000	0.000	0.000	0.000
10	10	GLY	0	0.120	0.080	12.043	1.142	1.142	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.014	-0.041	11.500	0.978	0.978	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.062	-0.046	12.472	0.218	0.218	0.000	0.000	0.000	0.000
13	13	SER	0	0.000	0.007	15.493	0.342	0.342	0.000	0.000	0.000	0.000
14	14	SER	0	-0.053	-0.024	13.772	0.489	0.489	0.000	0.000	0.000	0.000
15	15	GLY	0	0.007	0.027	15.979	0.324	0.324	0.000	0.000	0.000	0.000
16	16	ARG	1	0.794	0.884	8.229	31.391	31.391	0.000	0.000	0.000	0.000
17	17	PRO	0	0.068	0.034	13.153	0.594	0.594	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.023	-0.020	11.244	-2.147	-2.147	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.069	-0.054	6.666	0.202	0.202	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.916	-0.933	9.296	-22.303	-22.303	0.000	0.000	0.000	0.000

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