FMO DATABASE

FMODB ID: XR9Q8

Calculation Name: 1L2Y-A-MD4-62200ps

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	-55785.872418
FMO2-HF: Nuclear repulsion	48346.874926
FMO2-HF: Total energy	-7438.997493
FMO2-MP2: Total energy	-7461.347522

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.
13.972	15.194	15.572	-6.653	-10.141	0.051

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 : 0.908 / q_NPA : 0.931

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	0.113	0.093	1.865	-0.804	-1.920	11.290	-5.083	-5.092	0.033
4	4	ILE	0	-0.004	-0.022	2.315	-5.567	-3.793	4.281	-1.334	-4.721	0.018
5	5	GLN	0	-0.041	-0.043	4.031	-1.511	-0.947	0.001	-0.236	-0.328	0.000
6	6	TRP	0	0.008	0.018	5.771	3.644	3.644	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.009	-0.018	5.933	1.961	1.961	0.000	0.000	0.000	0.000
8	8	LYS	1	0.857	0.920	6.645	39.255	39.255	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.773	-0.853	9.482	-26.212	-26.212	0.000	0.000	0.000	0.000
10	10	GLY	0	0.030	0.018	11.333	1.837	1.837	0.000	0.000	0.000	0.000
11	11	GLY	0	0.015	0.011	10.837	0.985	0.985	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.050	-0.030	11.767	0.029	0.029	0.000	0.000	0.000	0.000
13	13	SER	0	0.000	0.010	14.837	0.519	0.519	0.000	0.000	0.000	0.000
14	14	SER	0	-0.035	-0.021	12.414	0.330	0.330	0.000	0.000	0.000	0.000
15	15	GLY	0	0.001	0.019	14.378	0.194	0.194	0.000	0.000	0.000	0.000
16	16	ARG	1	0.802	0.885	8.695	26.665	26.665	0.000	0.000	0.000	0.000
17	17	PRO	0	0.049	0.030	13.108	-0.368	-0.368	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.014	-0.010	8.608	-1.145	-1.145	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.048	5.918	1.052	1.052	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.946	7.874	-26.892	-26.892	0.000	0.000	0.000	0.000

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