FMO DATABASE

FMODB ID: XVRY1

Calculation Name: 1L2Y-A-MD4-27500ps

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	-55516.50875
FMO2-HF: Nuclear repulsion	48077.539828
FMO2-HF: Total energy	-7438.968922
FMO2-MP2: Total energy	-7461.332806

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.
12.754	16.479	9.563	-4.978	-8.309	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 : 0.854 / q_NPA : 0.903

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	0.177	0.112	2.503	0.604	4.061	1.745	-2.076	-3.126	0.005
4	4	ILE	0	-0.025	-0.011	1.988	-6.666	-7.105	7.806	-2.555	-4.811	0.021
5	5	GLN	0	0.007	0.017	3.755	1.031	1.738	0.012	-0.347	-0.372	0.002
6	6	TRP	0	0.036	0.000	5.752	3.190	3.190	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.004	-0.011	5.910	2.393	2.393	0.000	0.000	0.000	0.000
8	8	LYS	1	0.859	0.927	7.616	29.724	29.724	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.928	-0.951	9.660	-21.295	-21.295	0.000	0.000	0.000	0.000
10	10	GLY	0	0.016	0.000	11.225	1.803	1.803	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	0.014	10.703	1.111	1.111	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.011	-0.031	11.770	0.039	0.039	0.000	0.000	0.000	0.000
13	13	SER	0	0.011	0.012	14.437	0.623	0.623	0.000	0.000	0.000	0.000
14	14	SER	0	-0.085	-0.014	12.812	0.699	0.699	0.000	0.000	0.000	0.000
15	15	GLY	0	0.036	0.021	14.918	0.610	0.610	0.000	0.000	0.000	0.000
16	16	ARG	1	0.860	0.924	8.920	27.334	27.334	0.000	0.000	0.000	0.000
17	17	PRO	0	0.090	0.035	13.527	-0.440	-0.440	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.004	-0.004	9.349	-1.094	-1.094	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.149	-0.083	6.343	0.589	0.589	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.895	-0.923	7.735	-27.501	-27.501	0.000	0.000	0.000	0.000

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