FMO DATABASE

FMODB ID: P85JY

Calculation Name: 1L2Y-A-MD4-53300ps

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	-55554.386895
FMO2-HF: Nuclear repulsion	48115.386525
FMO2-HF: Total energy	-7439.00037
FMO2-MP2: Total energy	-7461.36266

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.
18.443	21.617	9.761	-5.106	-7.83	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 : 0.888 / q_NPA : 0.920

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	0.104	0.070	2.199	1.547	3.783	3.068	-2.368	-2.937	0.008
4	4	ILE	0	0.004	-0.010	2.064	-5.131	-5.158	6.682	-2.337	-4.318	0.013
5	5	GLN	0	0.011	-0.021	3.663	7.787	8.752	0.011	-0.401	-0.575	0.001
6	6	TRP	0	0.043	0.031	5.832	2.392	2.392	0.000	0.000	0.000	0.000
7	7	LEU	0	0.022	0.009	6.043	1.738	1.738	0.000	0.000	0.000	0.000
8	8	LYS	1	0.845	0.898	7.738	28.307	28.307	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.729	-0.787	9.811	-24.091	-24.091	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.032	-0.031	11.487	1.567	1.567	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.010	-0.003	10.666	0.827	0.827	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.077	-0.056	11.645	0.090	0.090	0.000	0.000	0.000	0.000
13	13	SER	0	0.044	0.027	14.890	0.845	0.845	0.000	0.000	0.000	0.000
14	14	SER	0	-0.061	-0.010	12.817	0.169	0.169	0.000	0.000	0.000	0.000
15	15	GLY	0	0.019	0.012	15.013	0.711	0.711	0.000	0.000	0.000	0.000
16	16	ARG	1	0.784	0.855	8.852	25.800	25.800	0.000	0.000	0.000	0.000
17	17	PRO	0	0.003	-0.005	14.032	-0.244	-0.244	0.000	0.000	0.000	0.000
18	18	PRO	0	0.010	0.022	10.384	-1.028	-1.028	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.071	-0.041	6.484	-0.163	-0.163	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.939	-0.954	7.593	-22.680	-22.680	0.000	0.000	0.000	0.000

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