FMO DATABASE

FMODB ID: XYZ82

Calculation Name: 1L2Y-A-MD4-79900ps

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	-55144.839917
FMO2-HF: Nuclear repulsion	47705.849517
FMO2-HF: Total energy	-7438.9904
FMO2-MP2: Total energy	-7461.352049

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.
17.907	21.295	11.149	-5.239	-9.298	0.02

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 : 0.877 / q_NPA : 0.910

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	0.121	0.086	2.459	2.156	7.312	2.205	-2.747	-4.614	-0.003
4	4	ILE	0	-0.001	0.000	1.994	0.249	-1.878	8.914	-2.417	-4.370	0.022
5	5	GLN	0	-0.070	-0.038	3.745	4.420	4.779	0.030	-0.075	-0.314	0.001
6	6	TRP	0	0.076	0.033	6.050	2.894	2.894	0.000	0.000	0.000	0.000
7	7	LEU	0	0.017	0.014	6.414	2.234	2.234	0.000	0.000	0.000	0.000
8	8	LYS	1	0.877	0.931	6.985	36.045	36.045	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.933	-0.938	9.759	-25.349	-25.349	0.000	0.000	0.000	0.000
10	10	GLY	0	0.034	0.013	11.827	1.420	1.420	0.000	0.000	0.000	0.000
11	11	GLY	0	0.036	0.002	10.705	1.297	1.297	0.000	0.000	0.000	0.000
12	12	PRO	0	0.035	0.012	11.732	-0.310	-0.310	0.000	0.000	0.000	0.000
13	13	SER	0	-0.087	-0.037	14.982	1.045	1.045	0.000	0.000	0.000	0.000
14	14	SER	0	-0.019	-0.018	12.513	0.382	0.382	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.027	-0.013	14.742	0.251	0.251	0.000	0.000	0.000	0.000
16	16	ARG	1	0.903	0.976	11.667	22.951	22.951	0.000	0.000	0.000	0.000
17	17	PRO	0	0.031	0.004	13.594	-0.633	-0.633	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.021	-0.003	8.245	-0.689	-0.689	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.058	-0.021	5.643	0.933	0.933	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.922	-0.957	6.528	-31.389	-31.389	0.000	0.000	0.000	0.000

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