FMO DATABASE

FMODB ID: P853Y

Calculation Name: 1L2Y-A-MD4-85500ps

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	-55198.924166
FMO2-HF: Nuclear repulsion	47759.888849
FMO2-HF: Total energy	-7439.035317
FMO2-MP2: Total energy	-7461.366788

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.
36.104	39.871	0.171	-1.253	-2.684	-0.007

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 : 0.925 / q_NPA : 0.937

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	0.076	0.038	3.828	4.421	6.066	-0.006	-0.605	-1.034	-0.002
4	4	ILE	0	0.047	0.025	2.785	2.952	4.111	0.152	-0.339	-0.972	-0.003
5	5	GLN	0	-0.043	-0.032	3.142	10.894	11.857	0.025	-0.309	-0.678	-0.002
6	6	TRP	0	0.024	0.008	5.872	4.156	4.156	0.000	0.000	0.000	0.000
7	7	LEU	0	0.050	0.017	7.726	3.232	3.232	0.000	0.000	0.000	0.000
8	8	LYS	1	0.858	0.949	6.851	40.789	40.789	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.810	-0.883	10.347	-26.847	-26.847	0.000	0.000	0.000	0.000
10	10	GLY	0	0.021	0.018	12.528	1.641	1.641	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	-0.012	12.336	0.984	0.984	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.066	-0.042	13.155	0.407	0.407	0.000	0.000	0.000	0.000
13	13	SER	0	-0.038	-0.007	16.184	0.831	0.831	0.000	0.000	0.000	0.000
14	14	SER	0	0.004	0.012	14.095	0.753	0.753	0.000	0.000	0.000	0.000
15	15	GLY	0	0.043	0.018	16.220	0.173	0.173	0.000	0.000	0.000	0.000
16	16	ARG	1	0.770	0.876	9.644	27.683	27.683	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.027	15.235	-0.210	-0.210	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.019	-0.021	10.843	-1.232	-1.232	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.086	-0.013	7.159	0.785	0.785	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.928	-0.966	7.422	-35.308	-35.308	0.000	0.000	0.000	0.000

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