FMO DATABASE

FMODB ID: P228R

Calculation Name: 1L2Y-A-MD4-32400ps

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	-55102.731407
FMO2-HF: Nuclear repulsion	47663.768288
FMO2-HF: Total energy	-7438.963119
FMO2-MP2: Total energy	-7461.333731

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.
19.873	23.651	13.746	-6.455	-11.068	0.023

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 : 0.848 / q_NPA : 0.897

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	0.082	0.066	2.012	-0.388	0.039	6.917	-3.172	-4.172	0.017
4	4	ILE	0	0.013	-0.019	2.088	-9.113	-8.423	6.605	-2.041	-5.254	0.015
5	5	GLN	0	-0.045	-0.015	2.793	6.023	8.497	0.225	-1.233	-1.466	-0.009
6	6	TRP	0	0.036	0.038	5.368	3.306	3.493	-0.001	-0.009	-0.176	0.000
7	7	LEU	0	-0.008	-0.020	5.519	2.685	2.685	0.000	0.000	0.000	0.000
8	8	LYS	1	0.942	0.969	7.342	34.166	34.166	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.883	-0.918	9.356	-27.499	-27.499	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.008	0.001	11.288	1.869	1.869	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.002	-0.011	10.744	1.279	1.279	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.016	-0.015	11.674	0.196	0.196	0.000	0.000	0.000	0.000
13	13	SER	0	-0.062	-0.033	15.043	0.800	0.800	0.000	0.000	0.000	0.000
14	14	SER	0	-0.040	0.000	12.750	0.097	0.097	0.000	0.000	0.000	0.000
15	15	GLY	0	0.060	0.018	14.738	0.725	0.725	0.000	0.000	0.000	0.000
16	16	ARG	1	0.827	0.907	8.436	29.151	29.151	0.000	0.000	0.000	0.000
17	17	PRO	0	0.062	0.032	13.556	-0.515	-0.515	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.032	-0.009	9.618	-1.306	-1.306	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.090	-0.063	5.669	0.418	0.418	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.890	-0.924	8.825	-22.021	-22.021	0.000	0.000	0.000	0.000

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