FMO DATABASE

FMODB ID: XVRM1

Calculation Name: 1L2Y-A-MD4-43500ps

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	-55100.25585
FMO2-HF: Nuclear repulsion	47661.288346
FMO2-HF: Total energy	-7438.967505
FMO2-MP2: Total energy	-7461.283842

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.
11.305	16.114	9.291	-5.197	-8.904	0.017

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 : 0.889 / q_NPA : 0.937

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	0.126	0.080	2.016	-1.713	-1.343	5.625	-2.476	-3.520	0.012
4	4	ILE	0	0.045	0.027	2.064	-6.621	-4.246	3.622	-1.848	-4.149	0.008
5	5	GLN	0	-0.069	-0.077	2.965	-3.126	-1.263	0.045	-0.862	-1.046	-0.003
6	6	TRP	0	0.020	0.027	5.142	3.840	4.041	-0.001	-0.011	-0.189	0.000
7	7	LEU	0	0.014	0.006	6.673	2.512	2.512	0.000	0.000	0.000	0.000
8	8	LYS	1	0.867	0.934	5.389	43.881	43.881	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.892	-0.915	9.354	-25.587	-25.587	0.000	0.000	0.000	0.000
10	10	GLY	0	0.063	0.015	11.495	1.205	1.205	0.000	0.000	0.000	0.000
11	11	GLY	0	0.023	0.011	10.967	1.110	1.110	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.035	-0.027	11.818	0.745	0.745	0.000	0.000	0.000	0.000
13	13	SER	0	-0.033	-0.003	14.539	1.329	1.329	0.000	0.000	0.000	0.000
14	14	SER	0	-0.053	-0.009	13.613	0.208	0.208	0.000	0.000	0.000	0.000
15	15	GLY	0	0.043	0.012	16.005	0.400	0.400	0.000	0.000	0.000	0.000
16	16	ARG	1	0.827	0.910	11.080	24.199	24.199	0.000	0.000	0.000	0.000
17	17	PRO	0	0.041	0.008	13.354	-0.209	-0.209	0.000	0.000	0.000	0.000
18	18	PRO	0	0.036	0.017	10.074	-1.303	-1.303	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.146	-0.063	5.685	0.169	0.169	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.914	-0.943	6.655	-29.734	-29.734	0.000	0.000	0.000	0.000

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