FMO DATABASE

FMODB ID: PLNZ9

Calculation Name: 1L2Y-A-MD4-97400ps

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	-55574.687427
FMO2-HF: Nuclear repulsion	48135.662966
FMO2-HF: Total energy	-7439.024461
FMO2-MP2: Total energy	-7461.344566

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.
11.259	14.238	8.378	-5.058	-6.299	-0.049

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 : 0.855 / q_NPA : 0.914

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	0.103	0.085	3.853	2.646	5.518	-0.027	-1.282	-1.563	-0.006
4	4	ILE	0	0.009	-0.010	2.737	2.129	3.051	0.182	-0.193	-0.911	-0.001
5	5	GLN	0	-0.009	-0.041	2.135	-25.998	-26.813	8.223	-3.583	-3.825	-0.042
6	6	TRP	0	0.052	0.042	5.841	3.804	3.804	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.023	-0.023	7.969	3.502	3.502	0.000	0.000	0.000	0.000
8	8	LYS	1	0.883	0.941	5.700	47.472	47.472	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.817	-0.883	9.733	-30.751	-30.751	0.000	0.000	0.000	0.000
10	10	GLY	0	0.013	0.020	11.776	2.079	2.079	0.000	0.000	0.000	0.000
11	11	GLY	0	0.021	0.006	12.275	1.333	1.333	0.000	0.000	0.000	0.000
12	12	PRO	0	0.004	0.015	13.268	-0.156	-0.156	0.000	0.000	0.000	0.000
13	13	SER	0	-0.049	-0.043	16.455	0.121	0.121	0.000	0.000	0.000	0.000
14	14	SER	0	-0.016	-0.004	12.513	0.338	0.338	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.002	0.011	14.617	0.344	0.344	0.000	0.000	0.000	0.000
16	16	ARG	1	0.820	0.895	8.541	31.112	31.112	0.000	0.000	0.000	0.000
17	17	PRO	0	0.038	0.024	14.124	0.024	0.024	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.023	-0.019	11.155	-1.889	-1.889	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.087	-0.026	7.247	0.431	0.431	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.893	-0.941	9.775	-25.282	-25.282	0.000	0.000	0.000	0.000

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