FMO DATABASE

FMODB ID: XN9KQ

Calculation Name: 1L2Y-A-MD4-75200ps

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	-55124.785632
FMO2-HF: Nuclear repulsion	47685.835096
FMO2-HF: Total energy	-7438.950536
FMO2-MP2: Total energy	-7461.305375

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.
25.752	27.3	10.035	-3.347	-8.237	0.028

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 : 0.914

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	0.082	0.064	2.070	3.235	2.433	7.420	-2.469	-4.150	0.016
4	4	ILE	0	0.003	0.009	2.303	-4.574	-2.956	2.612	-0.629	-3.601	0.012
5	5	GLN	0	-0.024	-0.022	3.716	5.744	6.476	0.003	-0.249	-0.486	0.000
6	6	TRP	0	-0.008	-0.010	5.960	3.233	3.233	0.000	0.000	0.000	0.000
7	7	LEU	0	0.008	-0.010	6.444	2.230	2.230	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.932	7.084	37.311	37.311	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.803	-0.880	9.998	-25.344	-25.344	0.000	0.000	0.000	0.000
10	10	GLY	0	0.034	0.015	11.872	1.694	1.694	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.005	-0.005	10.462	1.060	1.060	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.054	-0.044	11.403	0.394	0.394	0.000	0.000	0.000	0.000
13	13	SER	0	0.020	0.023	14.450	0.867	0.867	0.000	0.000	0.000	0.000
14	14	SER	0	-0.077	-0.025	12.480	0.354	0.354	0.000	0.000	0.000	0.000
15	15	GLY	0	0.009	0.008	14.691	0.052	0.052	0.000	0.000	0.000	0.000
16	16	ARG	1	0.833	0.905	8.741	26.650	26.650	0.000	0.000	0.000	0.000
17	17	PRO	0	0.050	0.032	13.211	-0.249	-0.249	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.041	-0.024	9.140	-1.115	-1.115	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.082	-0.047	5.289	-0.041	-0.041	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.885	-0.919	8.236	-25.749	-25.749	0.000	0.000	0.000	0.000

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