FMO DATABASE

FMODB ID: P49KN

Calculation Name: 1L2Y-A-MD4-69900ps

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	-54820.07692
FMO2-HF: Nuclear repulsion	47380.990575
FMO2-HF: Total energy	-7439.086346
FMO2-MP2: Total energy	-7461.411568

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.
1.971	0.462	14.081	-5.593	-6.98	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 : 0.842 / q_NPA : 0.902

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	0.070	0.033	2.976	7.030	10.168	1.510	-1.763	-2.885	0.000
4	4	ILE	0	0.009	-0.010	1.786	-3.727	-8.653	12.536	-3.729	-3.881	0.022
5	5	GLN	0	0.006	-0.002	3.789	-0.240	0.039	0.035	-0.101	-0.214	0.001
6	6	TRP	0	0.016	0.020	5.895	1.805	1.805	0.000	0.000	0.000	0.000
7	7	LEU	0	0.002	0.000	5.889	1.956	1.956	0.000	0.000	0.000	0.000
8	8	LYS	1	0.909	0.951	8.063	24.261	24.261	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.859	-0.916	10.060	-20.391	-20.391	0.000	0.000	0.000	0.000
10	10	GLY	0	0.000	0.000	11.915	1.096	1.096	0.000	0.000	0.000	0.000
11	11	GLY	0	0.036	0.025	10.876	0.931	0.931	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.010	-0.023	11.934	-0.073	-0.073	0.000	0.000	0.000	0.000
13	13	SER	0	-0.093	-0.042	14.828	0.415	0.415	0.000	0.000	0.000	0.000
14	14	SER	0	-0.003	0.002	12.774	0.291	0.291	0.000	0.000	0.000	0.000
15	15	GLY	0	0.038	0.026	14.935	0.135	0.135	0.000	0.000	0.000	0.000
16	16	ARG	1	0.816	0.908	9.529	23.355	23.355	0.000	0.000	0.000	0.000
17	17	PRO	0	0.037	0.028	13.575	0.070	0.070	0.000	0.000	0.000	0.000
18	18	PRO	0	0.005	-0.014	10.244	-1.231	-1.231	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.092	-0.040	6.165	-0.168	-0.168	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.916	-0.938	7.815	-33.544	-33.544	0.000	0.000	0.000	0.000

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