FMO DATABASE

FMODB ID: XQ13Y

Calculation Name: 1L2Y-A-MD4-46000ps

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	-54718.420051
FMO2-HF: Nuclear repulsion	47279.496238
FMO2-HF: Total energy	-7438.923813
FMO2-MP2: Total energy	-7461.260373

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.
10.994	17.331	6.555	-4.741	-8.152	0.024

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 : 0.868 / q_NPA : 0.902

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	0.084	0.054	2.118	-1.442	0.948	4.648	-2.803	-4.235	0.016
4	4	ILE	0	-0.002	-0.006	2.421	-6.219	-2.887	1.904	-1.695	-3.541	0.009
5	5	GLN	0	-0.055	-0.044	3.648	-1.302	-0.687	0.003	-0.243	-0.376	-0.001
6	6	TRP	0	0.046	0.053	5.894	3.810	3.810	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.005	-0.021	7.166	2.432	2.432	0.000	0.000	0.000	0.000
8	8	LYS	1	0.892	0.946	6.480	39.783	39.783	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.877	-0.918	9.870	-25.592	-25.592	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.046	-0.039	11.661	2.238	2.238	0.000	0.000	0.000	0.000
11	11	GLY	0	0.053	0.047	10.996	0.788	0.788	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.037	-0.027	11.817	0.831	0.831	0.000	0.000	0.000	0.000
13	13	SER	0	-0.056	-0.007	14.932	1.248	1.248	0.000	0.000	0.000	0.000
14	14	SER	0	-0.012	-0.017	13.875	-0.249	-0.249	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.005	-0.001	16.129	0.100	0.100	0.000	0.000	0.000	0.000
16	16	ARG	1	0.880	0.940	12.542	21.414	21.414	0.000	0.000	0.000	0.000
17	17	PRO	0	0.088	0.038	13.429	-0.099	-0.099	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.041	-0.005	9.261	-1.365	-1.365	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.049	-0.047	5.303	0.367	0.367	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.926	-0.942	8.196	-25.749	-25.749	0.000	0.000	0.000	0.000

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