FMO DATABASE

FMODB ID: XYZZ2

Calculation Name: 1L2Y-A-MD4-57700ps

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	-55399.103255
FMO2-HF: Nuclear repulsion	47960.030026
FMO2-HF: Total energy	-7439.073229
FMO2-MP2: Total energy	-7461.41486

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.
-20.182	-15.05	12.967	-7.582	-10.518	-0.031

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 : 0.845 / q_NPA : 0.911

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	0.110	0.074	2.208	-3.164	0.176	2.348	-2.245	-3.443	0.012
4	4	ILE	0	0.000	-0.027	2.301	-5.698	-3.053	3.008	-1.774	-3.880	0.004
5	5	GLN	0	0.012	0.003	1.902	-29.327	-30.180	7.611	-3.563	-3.195	-0.047
6	6	TRP	0	0.027	0.013	5.711	4.449	4.449	0.000	0.000	0.000	0.000
7	7	LEU	0	0.041	0.023	7.359	3.403	3.403	0.000	0.000	0.000	0.000
8	8	LYS	1	0.849	0.940	8.274	32.031	32.031	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.770	-0.883	10.068	-26.038	-26.038	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.015	0.010	12.037	1.952	1.952	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.003	-0.003	10.946	1.045	1.045	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.064	-0.049	11.957	0.342	0.342	0.000	0.000	0.000	0.000
13	13	SER	0	0.023	0.016	14.534	0.961	0.961	0.000	0.000	0.000	0.000
14	14	SER	0	-0.059	-0.002	12.358	0.524	0.524	0.000	0.000	0.000	0.000
15	15	GLY	0	0.048	0.027	15.014	0.475	0.475	0.000	0.000	0.000	0.000
16	16	ARG	1	0.776	0.857	8.781	27.789	27.789	0.000	0.000	0.000	0.000
17	17	PRO	0	0.063	0.032	13.200	-0.531	-0.531	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.043	-0.037	9.635	-1.344	-1.344	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.056	-0.016	5.482	0.050	0.050	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.946	6.422	-27.101	-27.101	0.000	0.000	0.000	0.000

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