FMO DATABASE

FMODB ID: XM3GZ

Calculation Name: 1L2Y-A-MD4-44600ps

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	-55184.862309
FMO2-HF: Nuclear repulsion	47745.8129
FMO2-HF: Total energy	-7439.049409
FMO2-MP2: Total energy	-7461.401759

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.
11.876	14.315	9.296	-4.044	-7.69	0.032

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 : 0.888 / q_NPA : 0.934

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	0.044	2.212	2.809	3.991	3.477	-1.646	-3.013	0.014
4	4	ILE	0	-0.035	-0.030	2.060	-8.618	-7.827	5.813	-2.172	-4.432	0.017
5	5	GLN	0	-0.028	-0.020	4.115	-3.827	-3.361	0.006	-0.226	-0.245	0.001
6	6	TRP	0	-0.002	0.008	5.871	2.704	2.704	0.000	0.000	0.000	0.000
7	7	LEU	0	0.012	0.001	6.521	2.057	2.057	0.000	0.000	0.000	0.000
8	8	LYS	1	0.895	0.940	6.448	38.867	38.867	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.788	-0.878	10.159	-24.321	-24.321	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.039	-0.007	11.943	1.573	1.573	0.000	0.000	0.000	0.000
11	11	GLY	0	0.035	0.003	10.958	0.927	0.927	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.048	0.000	11.847	0.391	0.391	0.000	0.000	0.000	0.000
13	13	SER	0	-0.028	-0.004	14.571	0.536	0.536	0.000	0.000	0.000	0.000
14	14	SER	0	-0.003	-0.010	13.307	0.643	0.643	0.000	0.000	0.000	0.000
15	15	GLY	0	0.011	-0.003	15.893	0.486	0.486	0.000	0.000	0.000	0.000
16	16	ARG	1	0.823	0.923	8.733	26.395	26.395	0.000	0.000	0.000	0.000
17	17	PRO	0	0.029	0.006	13.539	-0.343	-0.343	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.002	0.015	9.458	-1.122	-1.122	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.087	-0.056	5.667	0.390	0.390	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.923	-0.951	7.653	-27.671	-27.671	0.000	0.000	0.000	0.000

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