FMO DATABASE

FMODB ID: P825Y

Calculation Name: 1L2Y-A-MD4-17100ps

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	-55579.593646
FMO2-HF: Nuclear repulsion	48140.663626
FMO2-HF: Total energy	-7438.93002
FMO2-MP2: Total energy	-7461.283565

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.
25.618	31.054	7.73	-3.871	-9.295	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 : 0.880 / q_NPA : 0.918

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	0.151	0.079	2.475	1.104	4.235	2.131	-1.810	-3.453	0.008
4	4	ILE	0	0.003	0.007	2.164	-7.106	-5.414	5.595	-1.875	-5.411	0.013
5	5	GLN	0	-0.025	0.004	3.483	10.653	11.266	0.004	-0.186	-0.431	0.000
6	6	TRP	0	-0.015	0.000	6.154	2.912	2.912	0.000	0.000	0.000	0.000
7	7	LEU	0	0.020	-0.009	6.194	2.113	2.113	0.000	0.000	0.000	0.000
8	8	LYS	1	0.880	0.942	6.853	35.894	35.894	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.874	-0.918	10.026	-23.669	-23.669	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.008	-0.013	12.327	1.615	1.615	0.000	0.000	0.000	0.000
11	11	GLY	0	0.017	0.002	10.892	0.457	0.457	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.107	-0.061	11.486	0.739	0.739	0.000	0.000	0.000	0.000
13	13	SER	0	0.027	0.008	14.520	0.570	0.570	0.000	0.000	0.000	0.000
14	14	SER	0	-0.017	0.019	13.271	0.513	0.513	0.000	0.000	0.000	0.000
15	15	GLY	0	0.022	0.015	15.281	0.559	0.559	0.000	0.000	0.000	0.000
16	16	ARG	1	0.855	0.921	9.515	25.906	25.906	0.000	0.000	0.000	0.000
17	17	PRO	0	0.055	0.017	14.137	-0.536	-0.536	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.003	9.888	-1.179	-1.179	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.064	-0.039	6.126	0.364	0.364	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.935	-0.943	9.060	-25.291	-25.291	0.000	0.000	0.000	0.000

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