FMO DATABASE

FMODB ID: P53JZ

Calculation Name: 1L2Y-A-MD4-17600ps

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	-54446.2511
FMO2-HF: Nuclear repulsion	47007.381715
FMO2-HF: Total energy	-7438.869385
FMO2-MP2: Total energy	-7461.215317

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.
12.761	16.37	9.377	-5.004	-7.981	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 : 0.878 / q_NPA : 0.923

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	0.105	0.076	2.688	2.874	6.917	1.518	-2.134	-3.427	0.000
4	4	ILE	0	-0.018	-0.031	1.914	-4.980	-5.884	7.841	-2.728	-4.209	0.017
5	5	GLN	0	0.015	0.006	3.887	4.562	5.032	0.018	-0.142	-0.345	0.001
6	6	TRP	0	-0.012	0.005	5.507	2.205	2.205	0.000	0.000	0.000	0.000
7	7	LEU	0	0.018	0.012	6.699	2.179	2.179	0.000	0.000	0.000	0.000
8	8	LYS	1	0.884	0.936	7.976	29.641	29.641	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.944	-0.964	9.952	-19.172	-19.172	0.000	0.000	0.000	0.000
10	10	GLY	0	0.080	0.067	12.111	0.935	0.935	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.025	-0.045	10.471	0.745	0.745	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.055	-0.032	11.344	0.428	0.428	0.000	0.000	0.000	0.000
13	13	SER	0	-0.002	0.020	14.392	0.567	0.567	0.000	0.000	0.000	0.000
14	14	SER	0	-0.036	-0.022	12.908	0.482	0.482	0.000	0.000	0.000	0.000
15	15	GLY	0	0.025	0.028	15.064	0.553	0.553	0.000	0.000	0.000	0.000
16	16	ARG	1	0.873	0.928	11.120	22.576	22.576	0.000	0.000	0.000	0.000
17	17	PRO	0	0.091	0.031	13.551	-0.197	-0.197	0.000	0.000	0.000	0.000
18	18	PRO	0	0.009	0.003	9.543	-1.179	-1.179	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.120	-0.059	5.522	0.046	0.046	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.909	-0.928	8.309	-29.504	-29.504	0.000	0.000	0.000	0.000

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