FMO DATABASE

FMODB ID: PLZ59

Calculation Name: 1L2Y-A-MD4-89300ps

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	-55539.04777
FMO2-HF: Nuclear repulsion	48099.970947
FMO2-HF: Total energy	-7439.076823
FMO2-MP2: Total energy	-7461.449395

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.
9.473	16.041	8.086	-5.356	-9.297	0.018

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 : 0.871 / q_NPA : 0.901

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	0.151	0.088	2.496	0.170	4.168	2.102	-2.355	-3.744	0.003
4	4	ILE	0	-0.004	-0.012	2.009	-9.730	-8.125	5.975	-2.674	-4.906	0.015
5	5	GLN	0	-0.052	-0.028	3.462	8.414	9.273	0.010	-0.325	-0.544	0.000
6	6	TRP	0	0.018	0.030	5.940	3.920	3.920	0.000	0.000	0.000	0.000
7	7	LEU	0	0.044	0.008	6.241	2.440	2.440	0.000	0.000	0.000	0.000
8	8	LYS	1	0.899	0.965	7.489	36.206	36.206	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.832	-0.910	10.234	-23.994	-23.994	0.000	0.000	0.000	0.000
10	10	GLY	0	0.015	0.012	12.336	1.599	1.599	0.000	0.000	0.000	0.000
11	11	GLY	0	0.043	0.016	10.622	1.117	1.117	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.061	-0.017	11.637	0.028	0.028	0.000	0.000	0.000	0.000
13	13	SER	0	-0.010	-0.022	14.663	0.524	0.524	0.000	0.000	0.000	0.000
14	14	SER	0	-0.010	-0.006	13.215	0.323	0.323	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.055	-0.002	15.357	0.436	0.436	0.000	0.000	0.000	0.000
16	16	ARG	1	0.866	0.909	9.935	25.577	25.577	0.000	0.000	0.000	0.000
17	17	PRO	0	0.012	0.018	13.477	-0.200	-0.200	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.003	-0.020	9.556	-1.055	-1.055	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.120	-0.046	5.794	0.393	0.393	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.893	-0.952	4.954	-36.695	-36.589	-0.001	-0.002	-0.103	0.000

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