FMO DATABASE

FMODB ID: X6NKZ

Calculation Name: 1L2Y-A-MD4-74400ps

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	-55018.002603
FMO2-HF: Nuclear repulsion	47578.957215
FMO2-HF: Total energy	-7439.045388
FMO2-MP2: Total energy	-7461.395801

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.
3.94	8.75	5.161	-3.86	-6.112	0.016

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 : 0.868 / q_NPA : 0.919

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	0.063	0.019	2.912	7.040	10.719	0.447	-1.758	-2.368	-0.002
4	4	ILE	0	0.019	0.006	2.076	-2.205	-1.355	4.681	-1.991	-3.541	0.017
5	5	GLN	0	0.000	-0.016	3.867	-0.674	-0.393	0.033	-0.111	-0.203	0.001
6	6	TRP	0	0.010	0.033	6.247	1.387	1.387	0.000	0.000	0.000	0.000
7	7	LEU	0	0.010	-0.014	5.745	1.908	1.908	0.000	0.000	0.000	0.000
8	8	LYS	1	0.915	0.961	7.944	26.027	26.027	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.826	-0.873	10.099	-19.887	-19.887	0.000	0.000	0.000	0.000
10	10	GLY	0	0.040	0.004	12.287	0.959	0.959	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.003	-0.011	11.123	0.652	0.652	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.024	-0.027	12.064	0.010	0.010	0.000	0.000	0.000	0.000
13	13	SER	0	-0.028	-0.009	15.199	0.869	0.869	0.000	0.000	0.000	0.000
14	14	SER	0	0.002	0.010	12.684	0.555	0.555	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.019	-0.001	15.322	0.195	0.195	0.000	0.000	0.000	0.000
16	16	ARG	1	0.830	0.902	9.560	22.598	22.598	0.000	0.000	0.000	0.000
17	17	PRO	0	0.029	0.016	13.055	-0.215	-0.215	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.016	0.000	9.838	-1.412	-1.412	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.083	-0.059	5.524	-0.290	-0.290	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.933	-0.937	7.532	-33.577	-33.577	0.000	0.000	0.000	0.000

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