FMO DATABASE

FMODB ID: P525Z

Calculation Name: 1L2Y-A-MD4-65800ps

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	-55281.322002
FMO2-HF: Nuclear repulsion	47842.352717
FMO2-HF: Total energy	-7438.969285
FMO2-MP2: Total energy	-7461.318911

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.
13.637	14.633	14.522	-5.6	-9.917	0.039

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 : 0.938

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	0.068	2.293	3.770	5.459	4.854	-2.372	-4.170	0.013
4	4	ILE	0	0.017	-0.007	1.954	-4.493	-6.842	9.584	-2.552	-4.683	0.028
5	5	GLN	0	-0.068	-0.025	2.652	7.979	9.506	0.085	-0.674	-0.939	-0.002
6	6	TRP	0	-0.064	-0.012	6.086	3.216	3.216	0.000	0.000	0.000	0.000
7	7	LEU	0	0.049	0.021	4.992	2.164	2.293	-0.001	-0.002	-0.125	0.000
8	8	LYS	1	0.936	0.967	7.956	27.538	27.538	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.904	-0.951	10.076	-19.288	-19.288	0.000	0.000	0.000	0.000
10	10	GLY	0	0.089	0.056	11.546	1.451	1.451	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.018	-0.029	10.388	1.103	1.103	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.013	-0.030	11.300	0.021	0.021	0.000	0.000	0.000	0.000
13	13	SER	0	-0.016	0.005	14.548	0.846	0.846	0.000	0.000	0.000	0.000
14	14	SER	0	-0.067	-0.012	12.463	0.506	0.506	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	0.006	14.535	-0.029	-0.029	0.000	0.000	0.000	0.000
16	16	ARG	1	0.855	0.924	11.063	23.558	23.558	0.000	0.000	0.000	0.000
17	17	PRO	0	0.021	0.015	13.287	-0.724	-0.724	0.000	0.000	0.000	0.000
18	18	PRO	0	0.005	0.008	8.083	-0.821	-0.821	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.085	-0.046	4.915	0.472	0.472	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.933	-0.959	5.455	-33.632	-33.632	0.000	0.000	0.000	0.000

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