FMO DATABASE

FMODB ID: P2J5R

Calculation Name: 1L2Y-A-MD4-70500ps

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	-55016.686064
FMO2-HF: Nuclear repulsion	47577.63382
FMO2-HF: Total energy	-7439.052244
FMO2-MP2: Total energy	-7461.408463

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.
16.458	17.758	15.857	-6.007	-11.151	0.03

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 : 0.915

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	0.094	0.067	1.962	-0.324	0.219	7.857	-3.570	-4.830	0.020
4	4	ILE	0	-0.009	-0.018	2.133	-7.295	-7.054	7.991	-2.255	-5.978	0.010
5	5	GLN	0	-0.066	-0.031	4.057	-0.506	0.010	0.009	-0.182	-0.343	0.000
6	6	TRP	0	0.014	-0.001	5.951	3.747	3.747	0.000	0.000	0.000	0.000
7	7	LEU	0	0.053	0.024	7.344	2.492	2.492	0.000	0.000	0.000	0.000
8	8	LYS	1	0.891	0.959	6.578	40.074	40.074	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.835	-0.892	10.291	-26.789	-26.789	0.000	0.000	0.000	0.000
10	10	GLY	0	0.067	0.031	12.348	1.408	1.408	0.000	0.000	0.000	0.000
11	11	GLY	0	0.038	0.011	11.058	0.828	0.828	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.081	-0.076	11.925	0.446	0.446	0.000	0.000	0.000	0.000
13	13	SER	0	-0.024	0.015	15.182	0.985	0.985	0.000	0.000	0.000	0.000
14	14	SER	0	-0.015	0.018	13.226	0.285	0.285	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.030	-0.020	15.286	0.289	0.289	0.000	0.000	0.000	0.000
16	16	ARG	1	0.876	0.937	9.247	25.810	25.810	0.000	0.000	0.000	0.000
17	17	PRO	0	0.037	0.014	13.538	-0.427	-0.427	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.017	-0.006	9.302	-1.219	-1.219	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.086	-0.048	5.404	0.263	0.263	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.949	8.333	-23.609	-23.609	0.000	0.000	0.000	0.000

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