FMO DATABASE

FMODB ID: PJLR9

Calculation Name: 1L2Y-A-MD4-71100ps

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	-55137.400363
FMO2-HF: Nuclear repulsion	47698.514043
FMO2-HF: Total energy	-7438.88632
FMO2-MP2: Total energy	-7461.258377

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.
20.902	27.049	7.438	-4.583	-9.001	0.021

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 : 0.866 / q_NPA : 0.903

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	0.098	0.062	2.638	1.966	5.371	1.626	-1.789	-3.242	0.008
4	4	ILE	0	0.013	0.010	2.163	-6.165	-4.752	5.782	-2.264	-4.931	0.015
5	5	GLN	0	-0.029	-0.059	3.028	8.887	10.216	0.030	-0.530	-0.828	-0.002
6	6	TRP	0	0.024	0.047	5.833	3.455	3.455	0.000	0.000	0.000	0.000
7	7	LEU	0	0.016	0.000	6.504	2.343	2.343	0.000	0.000	0.000	0.000
8	8	LYS	1	0.905	0.954	7.705	30.518	30.518	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.871	-0.935	9.457	-24.411	-24.411	0.000	0.000	0.000	0.000
10	10	GLY	0	0.053	0.044	11.704	1.660	1.660	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	-0.017	10.341	0.755	0.755	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.075	-0.049	11.157	0.298	0.298	0.000	0.000	0.000	0.000
13	13	SER	0	-0.015	-0.002	14.429	0.616	0.616	0.000	0.000	0.000	0.000
14	14	SER	0	-0.038	-0.006	12.267	0.600	0.600	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	0.007	14.480	-0.160	-0.160	0.000	0.000	0.000	0.000
16	16	ARG	1	0.837	0.913	9.665	26.442	26.442	0.000	0.000	0.000	0.000
17	17	PRO	0	0.025	-0.002	13.620	-0.558	-0.558	0.000	0.000	0.000	0.000
18	18	PRO	0	0.010	0.023	10.001	-1.140	-1.140	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.083	-0.037	6.064	0.419	0.419	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.941	9.050	-24.623	-24.623	0.000	0.000	0.000	0.000

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