FMO DATABASE

FMODB ID: X17LZ

Calculation Name: 1L2Y-A-MD4-77700ps

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	-55346.247425
FMO2-HF: Nuclear repulsion	47907.171286
FMO2-HF: Total energy	-7439.076139
FMO2-MP2: Total energy	-7461.444713

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.
10.895	17.176	3.705	-3.194	-6.792	0.019

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 : 0.892 / q_NPA : 0.926

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	0.082	0.031	2.454	1.869	6.264	2.150	-2.369	-4.175	0.017
4	4	ILE	0	0.004	0.002	2.526	1.411	3.247	1.556	-0.798	-2.595	0.002
5	5	GLN	0	0.040	0.001	4.754	-0.367	-0.317	-0.001	-0.027	-0.022	0.000
6	6	TRP	0	-0.022	-0.015	7.086	2.776	2.776	0.000	0.000	0.000	0.000
7	7	LEU	0	0.015	0.018	6.190	2.496	2.496	0.000	0.000	0.000	0.000
8	8	LYS	1	0.887	0.954	9.281	26.441	26.441	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.824	-0.917	11.173	-22.796	-22.796	0.000	0.000	0.000	0.000
10	10	GLY	0	0.043	0.041	12.931	1.461	1.461	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	0.002	11.553	0.920	0.920	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.025	12.534	0.291	0.291	0.000	0.000	0.000	0.000
13	13	SER	0	-0.046	-0.022	15.619	0.510	0.510	0.000	0.000	0.000	0.000
14	14	SER	0	-0.026	0.000	13.738	0.266	0.266	0.000	0.000	0.000	0.000
15	15	GLY	0	0.015	0.005	15.728	0.333	0.333	0.000	0.000	0.000	0.000
16	16	ARG	1	0.799	0.918	9.549	25.686	25.686	0.000	0.000	0.000	0.000
17	17	PRO	0	0.080	0.021	13.429	-0.221	-0.221	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.044	-0.028	8.559	-0.925	-0.925	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.091	-0.014	5.443	0.623	0.623	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.901	-0.954	6.605	-29.879	-29.879	0.000	0.000	0.000	0.000

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