FMO DATABASE

FMODB ID: X1J1Z

Calculation Name: 1L2Y-A-MD4-1100ps

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	-55072.606715
FMO2-HF: Nuclear repulsion	47633.575327
FMO2-HF: Total energy	-7439.031388
FMO2-MP2: Total energy	-7461.392565

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.
8.202	12.256	7.559	-4.349	-7.263	0.02

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 : 0.856 / q_NPA : 0.897

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	0.136	0.048	2.576	3.963	7.266	1.966	-1.957	-3.311	0.001
4	4	ILE	0	-0.013	0.000	2.020	-4.872	-4.454	5.568	-2.230	-3.756	0.018
5	5	GLN	0	0.003	0.007	3.924	3.574	3.907	0.025	-0.162	-0.196	0.001
6	6	TRP	0	0.029	0.017	6.260	1.202	1.202	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	0.009	5.019	1.425	1.425	0.000	0.000	0.000	0.000
8	8	LYS	1	0.866	0.937	7.949	27.297	27.297	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.841	-0.898	10.002	-19.932	-19.932	0.000	0.000	0.000	0.000
10	10	GLY	0	0.042	0.032	11.901	1.139	1.139	0.000	0.000	0.000	0.000
11	11	GLY	0	0.030	-0.006	11.151	0.769	0.769	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.106	-0.047	11.994	0.388	0.388	0.000	0.000	0.000	0.000
13	13	SER	0	0.032	0.025	15.219	0.921	0.921	0.000	0.000	0.000	0.000
14	14	SER	0	-0.080	-0.059	13.551	0.514	0.514	0.000	0.000	0.000	0.000
15	15	GLY	0	0.027	0.031	15.555	0.219	0.219	0.000	0.000	0.000	0.000
16	16	ARG	1	0.849	0.895	10.168	22.221	22.221	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.001	0.014	13.941	-0.424	-0.424	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.014	0.007	9.363	-0.576	-0.576	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.048	-0.034	6.259	0.659	0.659	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.943	-0.964	8.544	-30.285	-30.285	0.000	0.000	0.000	0.000

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