FMO DATABASE

FMODB ID: X143Z

Calculation Name: 1L2Y-A-MD4-31400ps

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	-55089.521086
FMO2-HF: Nuclear repulsion	47650.573426
FMO2-HF: Total energy	-7438.94766
FMO2-MP2: Total energy	-7461.306081

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.
1.22	7.22	9.019	-5.625	-9.393	0.001

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 : 0.886 / q_NPA : 0.927

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	0.090	0.053	2.431	2.370	3.850	3.836	-1.722	-3.594	0.011
4	4	ILE	0	0.014	-0.007	2.113	-7.027	-5.878	4.074	-1.600	-3.623	0.018
5	5	GLN	0	-0.004	-0.007	2.400	-21.737	-18.366	1.109	-2.303	-2.176	-0.028
6	6	TRP	0	-0.008	0.010	5.666	4.037	4.037	0.000	0.000	0.000	0.000
7	7	LEU	0	0.015	0.009	6.660	2.676	2.676	0.000	0.000	0.000	0.000
8	8	LYS	1	0.911	0.940	6.000	40.632	40.632	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.823	-0.891	9.803	-27.593	-27.593	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.020	-0.003	11.257	1.879	1.879	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.029	-0.024	10.583	0.987	0.987	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.028	-0.022	11.561	0.269	0.269	0.000	0.000	0.000	0.000
13	13	SER	0	-0.020	-0.012	14.590	0.960	0.960	0.000	0.000	0.000	0.000
14	14	SER	0	-0.028	0.006	12.680	0.325	0.325	0.000	0.000	0.000	0.000
15	15	GLY	0	0.003	0.000	14.888	0.499	0.499	0.000	0.000	0.000	0.000
16	16	ARG	1	0.847	0.917	8.490	28.544	28.544	0.000	0.000	0.000	0.000
17	17	PRO	0	0.074	0.042	13.589	-0.312	-0.312	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.004	9.442	-1.165	-1.165	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.110	-0.056	6.107	0.264	0.264	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.944	8.283	-24.388	-24.388	0.000	0.000	0.000	0.000

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