FMO DATABASE

FMODB ID: P899Y

Calculation Name: 1L2Y-A-MD4-99800ps

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	-54930.209847
FMO2-HF: Nuclear repulsion	47491.160574
FMO2-HF: Total energy	-7439.049273
FMO2-MP2: Total energy	-7461.366327

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.
38.742	42.726	0.374	-1.344	-3.012	-0.006

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 : 0.870 / q_NPA : 0.924

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	0.092	0.055	3.721	4.735	6.749	-0.003	-0.789	-1.221	-0.003
4	4	ILE	0	0.020	0.002	2.754	3.003	4.278	0.367	-0.372	-1.270	-0.003
5	5	GLN	0	-0.029	-0.014	3.057	11.667	12.362	0.010	-0.183	-0.521	0.000
6	6	TRP	0	0.059	0.040	6.660	3.975	3.975	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.004	-0.019	7.753	3.188	3.188	0.000	0.000	0.000	0.000
8	8	LYS	1	0.871	0.924	7.110	35.467	35.467	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.858	-0.915	10.130	-26.256	-26.256	0.000	0.000	0.000	0.000
10	10	GLY	0	0.005	-0.004	12.416	1.938	1.938	0.000	0.000	0.000	0.000
11	11	GLY	0	0.016	0.019	11.980	1.150	1.150	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.012	-0.011	12.918	0.092	0.092	0.000	0.000	0.000	0.000
13	13	SER	0	-0.023	-0.015	16.061	0.412	0.412	0.000	0.000	0.000	0.000
14	14	SER	0	-0.020	0.000	13.924	0.456	0.456	0.000	0.000	0.000	0.000
15	15	GLY	0	0.006	0.005	16.112	0.162	0.162	0.000	0.000	0.000	0.000
16	16	ARG	1	0.840	0.921	10.181	26.499	26.499	0.000	0.000	0.000	0.000
17	17	PRO	0	0.014	0.014	14.590	-0.075	-0.075	0.000	0.000	0.000	0.000
18	18	PRO	0	0.026	0.008	11.446	-1.417	-1.417	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.101	-0.058	7.018	0.327	0.327	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.919	-0.940	9.644	-26.581	-26.581	0.000	0.000	0.000	0.000

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