FMO DATABASE

FMODB ID: P722K

Calculation Name: 1L2Y-A-MD4-56600ps

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	-55700.881818
FMO2-HF: Nuclear repulsion	48261.912961
FMO2-HF: Total energy	-7438.968857
FMO2-MP2: Total energy	-7461.332682

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.
8.364	5.389	21.543	-7.352	-11.216	0.029

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 : 0.880 / q_NPA : 0.936

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	0.063	0.041	2.297	2.144	4.502	3.660	-2.230	-3.788	0.011
4	4	ILE	0	0.029	0.002	1.768	-6.768	-12.785	17.861	-4.880	-6.964	0.016
5	5	GLN	0	-0.028	-0.027	3.819	-4.056	-3.372	0.022	-0.242	-0.464	0.002
6	6	TRP	0	0.037	0.048	5.696	2.821	2.821	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	-0.012	5.316	2.202	2.202	0.000	0.000	0.000	0.000
8	8	LYS	1	0.893	0.951	6.749	32.797	32.797	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.841	-0.915	9.505	-25.113	-25.113	0.000	0.000	0.000	0.000
10	10	GLY	0	0.002	-0.009	11.050	1.805	1.805	0.000	0.000	0.000	0.000
11	11	GLY	0	0.017	0.015	10.391	0.726	0.726	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.023	-0.018	11.217	0.212	0.212	0.000	0.000	0.000	0.000
13	13	SER	0	-0.014	-0.009	14.595	0.761	0.761	0.000	0.000	0.000	0.000
14	14	SER	0	-0.097	-0.016	11.985	0.124	0.124	0.000	0.000	0.000	0.000
15	15	GLY	0	0.032	0.004	14.104	0.684	0.684	0.000	0.000	0.000	0.000
16	16	ARG	1	0.789	0.900	8.661	27.957	27.957	0.000	0.000	0.000	0.000
17	17	PRO	0	0.066	0.010	13.348	-0.476	-0.476	0.000	0.000	0.000	0.000
18	18	PRO	0	0.004	0.009	9.810	-1.184	-1.184	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.117	-0.074	5.844	0.297	0.297	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.901	-0.923	8.469	-26.569	-26.569	0.000	0.000	0.000	0.000

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