FMO DATABASE

FMODB ID: P494N

Calculation Name: 1L2Y-A-MD4-86100ps

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	-54762.443008
FMO2-HF: Nuclear repulsion	47323.429596
FMO2-HF: Total energy	-7439.013412
FMO2-MP2: Total energy	-7461.363146

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.
25.143	28.273	2.031	-1.86	-3.301	-0.011

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 : 0.867 / q_NPA : 0.907

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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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	0.108	0.049	3.686	3.449	5.984	-0.004	-1.120	-1.411	-0.004
4	4	ILE	0	-0.006	-0.014	2.463	4.531	4.988	2.036	-0.718	-1.775	-0.007
5	5	GLN	0	0.027	0.009	4.762	2.721	2.859	-0.001	-0.022	-0.115	0.000
6	6	TRP	0	0.023	0.012	7.483	2.825	2.825	0.000	0.000	0.000	0.000
7	7	LEU	0	0.009	0.004	6.744	2.887	2.887	0.000	0.000	0.000	0.000
8	8	LYS	1	0.940	0.970	7.697	37.428	37.428	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.880	-0.908	11.034	-24.742	-24.742	0.000	0.000	0.000	0.000
10	10	GLY	0	0.080	0.039	13.210	1.539	1.539	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.030	-0.006	12.316	1.113	1.113	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.043	13.337	0.319	0.319	0.000	0.000	0.000	0.000
13	13	SER	0	0.039	0.042	16.320	1.106	1.106	0.000	0.000	0.000	0.000
14	14	SER	0	-0.099	-0.047	14.239	0.617	0.617	0.000	0.000	0.000	0.000
15	15	GLY	0	0.006	0.014	16.399	0.020	0.020	0.000	0.000	0.000	0.000
16	16	ARG	1	0.807	0.877	11.308	25.226	25.226	0.000	0.000	0.000	0.000
17	17	PRO	0	0.024	0.021	14.647	-0.676	-0.676	0.000	0.000	0.000	0.000
18	18	PRO	0	0.012	0.006	9.536	-0.667	-0.667	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.038	6.855	0.630	0.630	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.942	-0.961	9.015	-33.183	-33.183	0.000	0.000	0.000	0.000

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