FMO DATABASE

FMODB ID: XM3NZ

Calculation Name: 1L2Y-A-MD4-18500ps

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	-54906.856152
FMO2-HF: Nuclear repulsion	47467.949325
FMO2-HF: Total energy	-7438.906826
FMO2-MP2: Total energy	-7461.280923

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.
18.62	26.281	4.818	-4.68	-7.798	0.011

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 : 0.871 / q_NPA : 0.912

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

Sort

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	0.142	0.105	2.641	1.122	5.532	1.057	-2.219	-3.248	-0.003
4	4	ILE	0	-0.038	-0.030	2.130	-7.357	-4.680	3.750	-2.217	-4.210	0.014
5	5	GLN	0	0.009	-0.017	4.031	0.612	1.186	0.011	-0.244	-0.340	0.000
6	6	TRP	0	0.027	0.038	6.165	3.363	3.363	0.000	0.000	0.000	0.000
7	7	LEU	0	0.016	0.003	5.634	2.446	2.446	0.000	0.000	0.000	0.000
8	8	LYS	1	0.844	0.898	5.202	46.882	46.882	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.865	-0.902	9.853	-23.328	-23.328	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.048	-0.022	12.141	1.780	1.780	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.029	-0.018	10.470	0.745	0.745	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.007	-0.020	11.271	0.744	0.744	0.000	0.000	0.000	0.000
13	13	SER	0	-0.026	-0.011	13.900	0.755	0.755	0.000	0.000	0.000	0.000
14	14	SER	0	-0.043	0.016	13.614	0.355	0.355	0.000	0.000	0.000	0.000
15	15	GLY	0	0.006	-0.003	15.597	0.550	0.550	0.000	0.000	0.000	0.000
16	16	ARG	1	0.916	0.960	11.851	21.728	21.728	0.000	0.000	0.000	0.000
17	17	PRO	0	0.083	0.032	13.714	-0.183	-0.183	0.000	0.000	0.000	0.000
18	18	PRO	0	0.013	0.003	9.497	-1.160	-1.160	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.130	-0.064	5.989	0.208	0.208	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.896	-0.932	6.796	-30.642	-30.642	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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