FMO DATABASE

FMODB ID: XQY2Y

Calculation Name: 1L2Y-A-MD4-80300ps

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	-55224.353124
FMO2-HF: Nuclear repulsion	47785.34568
FMO2-HF: Total energy	-7439.007443
FMO2-MP2: Total energy	-7461.384877

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.
18.265	22.162	11.034	-5.386	-9.544	0.034

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 : 0.907 / q_NPA : 0.949

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	0.129	0.064	2.074	0.051	1.534	5.960	-2.932	-4.511	0.018
4	4	ILE	0	0.006	-0.009	2.138	-6.591	-5.455	5.069	-1.946	-4.258	0.016
5	5	GLN	0	-0.049	-0.036	3.574	-2.552	-1.477	0.006	-0.495	-0.586	0.000
6	6	TRP	0	0.061	0.039	5.011	4.019	4.222	-0.001	-0.013	-0.189	0.000
7	7	LEU	0	0.009	-0.016	6.342	2.931	2.931	0.000	0.000	0.000	0.000
8	8	LYS	1	0.851	0.964	6.306	39.676	39.676	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.825	-0.898	8.895	-26.495	-26.495	0.000	0.000	0.000	0.000
10	10	GLY	0	0.023	0.001	11.625	1.874	1.874	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.017	-0.010	10.534	1.111	1.111	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.018	-0.024	11.473	0.075	0.075	0.000	0.000	0.000	0.000
13	13	SER	0	-0.045	-0.017	14.558	0.567	0.567	0.000	0.000	0.000	0.000
14	14	SER	0	-0.009	0.015	12.317	0.523	0.523	0.000	0.000	0.000	0.000
15	15	GLY	0	0.042	0.026	14.549	-0.026	-0.026	0.000	0.000	0.000	0.000
16	16	ARG	1	0.809	0.891	9.463	26.911	26.911	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.005	0.011	13.517	-0.403	-0.403	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.010	-0.014	8.913	-1.292	-1.292	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.101	-0.069	5.575	0.497	0.497	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.881	-0.914	8.736	-22.611	-22.611	0.000	0.000	0.000	0.000

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