FMO DATABASE

FMODB ID: XYZM2

Calculation Name: 1L2Y-A-MD4-71700ps

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	-55505.273739
FMO2-HF: Nuclear repulsion	48066.315997
FMO2-HF: Total energy	-7438.957742
FMO2-MP2: Total energy	-7461.314993

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.
15.717	20.869	10.337	-5.729	-9.759	0.023

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 : 0.871 / q_NPA : 0.922

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	0.131	0.076	2.971	2.077	5.883	0.400	-1.677	-2.530	0.001
4	4	ILE	0	0.048	0.027	2.038	-6.850	-6.990	9.861	-3.521	-6.200	0.022
5	5	GLN	0	-0.082	-0.073	3.012	3.450	4.764	0.077	-0.521	-0.869	0.000
6	6	TRP	0	0.015	0.035	5.325	3.126	3.298	-0.001	-0.010	-0.160	0.000
7	7	LEU	0	0.001	-0.001	6.337	2.644	2.644	0.000	0.000	0.000	0.000
8	8	LYS	1	0.889	0.923	6.590	35.632	35.632	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.785	-0.848	9.562	-26.864	-26.864	0.000	0.000	0.000	0.000
10	10	GLY	0	0.001	-0.013	11.661	1.714	1.714	0.000	0.000	0.000	0.000
11	11	GLY	0	0.006	-0.012	10.525	1.292	1.292	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.028	-0.023	11.420	0.074	0.074	0.000	0.000	0.000	0.000
13	13	SER	0	-0.047	-0.020	14.607	0.756	0.756	0.000	0.000	0.000	0.000
14	14	SER	0	-0.015	0.014	12.740	0.479	0.479	0.000	0.000	0.000	0.000
15	15	GLY	0	0.024	0.017	14.898	0.199	0.199	0.000	0.000	0.000	0.000
16	16	ARG	1	0.831	0.905	8.665	28.236	28.236	0.000	0.000	0.000	0.000
17	17	PRO	0	0.039	0.022	13.356	-0.359	-0.359	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.026	0.001	9.201	-1.523	-1.523	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.100	-0.058	6.450	0.206	0.206	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.904	-0.938	7.864	-28.572	-28.572	0.000	0.000	0.000	0.000

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