FMO DATABASE

FMODB ID: XN15Q

Calculation Name: 1L2Y-A-MD4-45100ps

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	-55526.307404
FMO2-HF: Nuclear repulsion	48087.392161
FMO2-HF: Total energy	-7438.915243
FMO2-MP2: Total energy	-7461.293569

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.
20.721	26.1	6.281	-3.612	-8.048	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 : 0.895 / q_NPA : 0.931

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	0.125	0.074	2.450	1.602	5.118	2.538	-2.188	-3.866	0.008
4	4	ILE	0	0.047	0.005	2.365	-3.932	-2.297	3.742	-1.360	-4.017	0.015
5	5	GLN	0	-0.015	-0.023	4.417	1.588	1.816	0.001	-0.064	-0.165	0.000
6	6	TRP	0	0.054	0.056	6.051	2.648	2.648	0.000	0.000	0.000	0.000
7	7	LEU	0	0.015	0.021	6.565	2.412	2.412	0.000	0.000	0.000	0.000
8	8	LYS	1	0.841	0.921	6.279	40.570	40.570	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.921	-0.960	10.403	-20.987	-20.987	0.000	0.000	0.000	0.000
10	10	GLY	0	0.062	0.039	12.299	0.956	0.956	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.013	-0.022	10.451	0.834	0.834	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.033	-0.015	11.353	0.280	0.280	0.000	0.000	0.000	0.000
13	13	SER	0	-0.010	0.008	13.997	0.813	0.813	0.000	0.000	0.000	0.000
14	14	SER	0	-0.084	-0.043	13.321	0.528	0.528	0.000	0.000	0.000	0.000
15	15	GLY	0	0.077	0.042	15.802	0.355	0.355	0.000	0.000	0.000	0.000
16	16	ARG	1	0.833	0.918	10.449	24.962	24.962	0.000	0.000	0.000	0.000
17	17	PRO	0	0.040	0.017	13.127	0.133	0.133	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.012	-0.028	9.637	-1.311	-1.311	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.112	-0.048	5.876	0.136	0.136	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.931	6.735	-30.866	-30.866	0.000	0.000	0.000	0.000

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