FMO DATABASE

FMODB ID: P53MZ

Calculation Name: 1L2Y-A-MD4-43700ps

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	-54591.205118
FMO2-HF: Nuclear repulsion	47152.346786
FMO2-HF: Total energy	-7438.858332
FMO2-MP2: Total energy	-7461.187251

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.
29.883	34.867	3.875	-2.754	-6.106	0.018

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 : 0.908 / q_NPA : 0.940

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	0.063	0.055	2.179	-0.836	1.368	3.160	-1.915	-3.449	0.017
4	4	ILE	0	0.021	-0.016	2.603	-2.397	-0.279	0.716	-0.693	-2.141	0.001
5	5	GLN	0	-0.058	-0.030	3.925	8.562	9.119	0.000	-0.143	-0.414	0.000
6	6	TRP	0	0.059	0.025	6.468	2.766	2.766	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.004	-0.001	7.403	2.553	2.553	0.000	0.000	0.000	0.000
8	8	LYS	1	0.886	0.925	7.752	35.930	35.930	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.878	-0.923	10.032	-24.289	-24.289	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.017	0.001	11.988	1.758	1.758	0.000	0.000	0.000	0.000
11	11	GLY	0	0.018	-0.003	11.387	1.192	1.192	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.081	-0.053	12.258	0.488	0.488	0.000	0.000	0.000	0.000
13	13	SER	0	-0.002	0.012	15.082	1.122	1.122	0.000	0.000	0.000	0.000
14	14	SER	0	-0.068	-0.014	13.963	0.486	0.486	0.000	0.000	0.000	0.000
15	15	GLY	0	0.058	0.024	16.377	0.428	0.428	0.000	0.000	0.000	0.000
16	16	ARG	1	0.895	0.946	9.706	25.575	25.575	0.000	0.000	0.000	0.000
17	17	PRO	0	0.082	0.050	13.278	-0.240	-0.240	0.000	0.000	0.000	0.000
18	18	PRO	0	0.009	0.004	9.228	-1.300	-1.300	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.162	-0.099	4.674	0.282	0.387	-0.001	-0.003	-0.102	0.000
20	20	SER	-1	-0.874	-0.901	7.540	-22.197	-22.197	0.000	0.000	0.000	0.000

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