FMO DATABASE

FMODB ID: P49YN

Calculation Name: 1L2Y-A-MD4-65900ps

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	-55350.530074
FMO2-HF: Nuclear repulsion	47911.466651
FMO2-HF: Total energy	-7439.063423
FMO2-MP2: Total energy	-7461.41062

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.
14.208	13.225	16.649	-5.731	-9.934	0.034

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 : 0.922 / q_NPA : 0.944

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	0.134	0.088	1.948	2.913	0.557	9.941	-3.241	-4.344	0.016
4	4	ILE	0	-0.030	-0.035	2.094	-9.280	-8.892	6.686	-2.120	-4.954	0.018
5	5	GLN	0	-0.025	-0.025	3.309	7.562	8.547	0.022	-0.370	-0.636	0.000
6	6	TRP	0	0.009	0.006	5.801	3.323	3.323	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.013	-0.010	6.754	2.594	2.594	0.000	0.000	0.000	0.000
8	8	LYS	1	0.923	0.961	7.743	31.709	31.709	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.787	-0.849	9.668	-27.116	-27.116	0.000	0.000	0.000	0.000
10	10	GLY	0	0.006	0.015	11.909	1.752	1.752	0.000	0.000	0.000	0.000
11	11	GLY	0	0.003	-0.017	11.054	1.508	1.508	0.000	0.000	0.000	0.000
12	12	PRO	0	0.001	-0.010	12.115	-0.188	-0.188	0.000	0.000	0.000	0.000
13	13	SER	0	-0.016	0.000	14.970	0.858	0.858	0.000	0.000	0.000	0.000
14	14	SER	0	-0.060	-0.005	12.619	0.335	0.335	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.014	-0.008	14.691	-0.050	-0.050	0.000	0.000	0.000	0.000
16	16	ARG	1	0.818	0.880	8.803	28.125	28.125	0.000	0.000	0.000	0.000
17	17	PRO	0	0.020	0.026	13.495	-0.327	-0.327	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.041	-0.023	9.564	-1.227	-1.227	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.070	-0.042	5.696	0.456	0.456	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.906	-0.941	6.813	-28.739	-28.739	0.000	0.000	0.000	0.000

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