FMO DATABASE

FMODB ID: P94J2

Calculation Name: 1L2Y-A-MD4-85000ps

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	-55188.463624
FMO2-HF: Nuclear repulsion	47749.400073
FMO2-HF: Total energy	-7439.063551
FMO2-MP2: Total energy	-7461.389525

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.
27.685	30.919	0.75	-1.155	-2.828	-0.008

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 : 0.885 / q_NPA : 0.926

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	0.079	0.050	3.605	3.867	5.579	-0.006	-0.580	-1.125	-0.002
4	4	ILE	0	0.014	0.007	2.512	2.886	4.011	0.757	-0.505	-1.377	-0.006
5	5	GLN	0	-0.010	-0.007	4.153	5.858	6.255	-0.001	-0.070	-0.326	0.000
6	6	TRP	0	0.013	0.021	6.535	3.874	3.874	0.000	0.000	0.000	0.000
7	7	LEU	0	0.034	0.008	7.728	3.422	3.422	0.000	0.000	0.000	0.000
8	8	LYS	1	0.893	0.954	8.661	33.179	33.179	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.830	-0.908	10.503	-24.922	-24.922	0.000	0.000	0.000	0.000
10	10	GLY	0	0.044	0.029	12.703	1.833	1.833	0.000	0.000	0.000	0.000
11	11	GLY	0	0.024	-0.004	11.913	1.136	1.136	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.063	-0.033	12.797	0.622	0.622	0.000	0.000	0.000	0.000
13	13	SER	0	-0.074	-0.017	16.020	0.753	0.753	0.000	0.000	0.000	0.000
14	14	SER	0	0.028	0.005	14.305	0.316	0.316	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.017	-0.006	16.423	0.437	0.437	0.000	0.000	0.000	0.000
16	16	ARG	1	0.814	0.918	10.065	26.759	26.759	0.000	0.000	0.000	0.000
17	17	PRO	0	0.027	-0.001	14.717	-0.543	-0.543	0.000	0.000	0.000	0.000
18	18	PRO	0	0.012	-0.007	10.371	-0.946	-0.946	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.098	-0.046	6.302	0.103	0.103	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.926	-0.944	7.513	-30.949	-30.949	0.000	0.000	0.000	0.000

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