FMO DATABASE

FMODB ID: XR928

Calculation Name: 1L2Y-A-MD4-78400ps

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	-55576.797846
FMO2-HF: Nuclear repulsion	48137.690145
FMO2-HF: Total energy	-7439.107701
FMO2-MP2: Total energy	-7461.453073

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.
17.085	13.246	19.008	-4.838	-10.33	0.034

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 : 0.896 / q_NPA : 0.940

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	0.101	0.058	2.007	4.223	2.508	8.156	-2.490	-3.951	0.018
4	4	ILE	0	0.006	-0.016	1.954	-4.799	-7.762	10.836	-1.995	-5.877	0.016
5	5	GLN	0	-0.030	-0.017	3.415	5.705	6.544	0.016	-0.353	-0.502	0.000
6	6	TRP	0	0.036	0.021	5.832	2.817	2.817	0.000	0.000	0.000	0.000
7	7	LEU	0	0.001	-0.001	6.463	2.254	2.254	0.000	0.000	0.000	0.000
8	8	LYS	1	0.905	0.960	7.709	31.230	31.230	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.869	-0.914	9.972	-24.273	-24.273	0.000	0.000	0.000	0.000
10	10	GLY	0	0.038	0.005	12.011	1.336	1.336	0.000	0.000	0.000	0.000
11	11	GLY	0	0.032	0.009	10.753	1.146	1.146	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.036	-0.009	11.731	-0.102	-0.102	0.000	0.000	0.000	0.000
13	13	SER	0	0.001	0.004	15.013	0.753	0.753	0.000	0.000	0.000	0.000
14	14	SER	0	-0.049	-0.034	12.686	0.510	0.510	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.017	0.006	14.797	0.266	0.266	0.000	0.000	0.000	0.000
16	16	ARG	1	0.859	0.926	8.653	26.460	26.460	0.000	0.000	0.000	0.000
17	17	PRO	0	0.031	0.024	13.389	-0.226	-0.226	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.025	-0.014	9.691	-1.056	-1.056	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.089	-0.035	5.645	0.210	0.210	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.959	7.893	-29.369	-29.369	0.000	0.000	0.000	0.000

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