FMO DATABASE

FMODB ID: P72JK

Calculation Name: 1L2Y-A-MD4-52600ps

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	-55217.445487
FMO2-HF: Nuclear repulsion	47778.382215
FMO2-HF: Total energy	-7439.063272
FMO2-MP2: Total energy	-7461.399612

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.
14.982	20.816	3.992	-3.283	-6.544	0.021

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 : 0.883 / q_NPA : 0.913

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	0.094	0.072	2.288	1.195	4.516	2.978	-2.412	-3.887	0.014
4	4	ILE	0	-0.036	-0.019	2.621	-2.169	0.156	1.013	-0.830	-2.508	0.007
5	5	GLN	0	-0.007	-0.028	4.643	3.474	3.662	0.001	-0.041	-0.149	0.000
6	6	TRP	0	0.007	0.011	6.632	2.207	2.207	0.000	0.000	0.000	0.000
7	7	LEU	0	0.042	0.017	5.518	1.975	1.975	0.000	0.000	0.000	0.000
8	8	LYS	1	0.898	0.952	8.577	30.577	30.577	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.808	-0.880	10.523	-22.825	-22.825	0.000	0.000	0.000	0.000
10	10	GLY	0	0.048	0.023	12.396	1.492	1.492	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.053	-0.018	11.565	0.636	0.636	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.037	-0.031	12.537	0.051	0.051	0.000	0.000	0.000	0.000
13	13	SER	0	0.020	0.022	15.543	0.885	0.885	0.000	0.000	0.000	0.000
14	14	SER	0	-0.078	-0.014	13.113	0.454	0.454	0.000	0.000	0.000	0.000
15	15	GLY	0	0.027	-0.004	15.507	0.330	0.330	0.000	0.000	0.000	0.000
16	16	ARG	1	0.806	0.907	9.324	25.974	25.974	0.000	0.000	0.000	0.000
17	17	PRO	0	0.029	0.003	13.592	-0.250	-0.250	0.000	0.000	0.000	0.000
18	18	PRO	0	0.017	0.000	9.649	-1.298	-1.298	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.086	-0.058	6.028	0.139	0.139	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.922	-0.936	7.584	-27.865	-27.865	0.000	0.000	0.000	0.000

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