FMO DATABASE

FMODB ID: P2N2R

Calculation Name: 1L2Y-A-MD4-95000ps

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	-55806.226582
FMO2-HF: Nuclear repulsion	48367.195859
FMO2-HF: Total energy	-7439.030723
FMO2-MP2: Total energy	-7461.396401

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.
6.331	8.383	10.952	-5.119	-7.887	0.032

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 : 0.888 / q_NPA : 0.923

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	0.164	0.106	2.633	1.079	3.956	1.320	-1.560	-2.638	0.008
4	4	ILE	0	0.007	-0.026	1.882	-5.789	-7.648	9.607	-3.204	-4.544	0.023
5	5	GLN	0	-0.081	-0.036	3.468	-3.736	-2.856	0.026	-0.343	-0.564	0.001
6	6	TRP	0	0.044	0.026	4.910	4.994	5.148	-0.001	-0.012	-0.141	0.000
7	7	LEU	0	-0.001	-0.007	5.943	3.177	3.177	0.000	0.000	0.000	0.000
8	8	LYS	1	0.888	0.956	7.314	30.290	30.290	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.826	-0.907	9.123	-29.512	-29.512	0.000	0.000	0.000	0.000
10	10	GLY	0	0.053	-0.001	11.030	1.916	1.916	0.000	0.000	0.000	0.000
11	11	GLY	0	0.007	0.016	10.557	1.256	1.256	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.046	-0.037	11.555	0.219	0.219	0.000	0.000	0.000	0.000
13	13	SER	0	-0.019	0.000	14.679	0.895	0.895	0.000	0.000	0.000	0.000
14	14	SER	0	-0.055	-0.032	12.940	0.481	0.481	0.000	0.000	0.000	0.000
15	15	GLY	0	0.020	0.026	15.020	0.292	0.292	0.000	0.000	0.000	0.000
16	16	ARG	1	0.821	0.917	9.683	26.649	26.649	0.000	0.000	0.000	0.000
17	17	PRO	0	0.035	0.003	13.578	-0.418	-0.418	0.000	0.000	0.000	0.000
18	18	PRO	0	0.008	0.007	9.425	-1.255	-1.255	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.099	-0.030	5.921	0.533	0.533	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.926	-0.963	7.158	-24.740	-24.740	0.000	0.000	0.000	0.000

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