FMO DATABASE

FMODB ID: X14GZ

Calculation Name: 1L2Y-A-MD4-47400ps

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	-55565.466989
FMO2-HF: Nuclear repulsion	48126.460257
FMO2-HF: Total energy	-7439.006732
FMO2-MP2: Total energy	-7461.336254

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.
-6.283	-2.242	6.456	-3.506	-6.991	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 : 0.868 / q_NPA : 0.901

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	0.071	0.047	2.235	1.358	4.343	4.425	-2.902	-4.509	0.023
4	4	ILE	0	0.036	0.014	2.493	-1.796	-0.837	2.033	-0.593	-2.398	0.011
5	5	GLN	0	-0.019	-0.034	5.054	1.366	1.430	-0.001	-0.008	-0.055	0.000
6	6	TRP	0	0.003	0.009	6.320	1.392	1.392	0.000	0.000	0.000	0.000
7	7	LEU	0	0.011	0.008	7.014	1.790	1.790	0.000	0.000	0.000	0.000
8	8	LYS	1	0.880	0.932	8.971	27.524	27.524	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.787	-0.851	10.668	-21.556	-21.556	0.000	0.000	0.000	0.000
10	10	GLY	0	0.026	0.002	12.720	0.994	0.994	0.000	0.000	0.000	0.000
11	11	GLY	0	0.057	0.031	10.988	0.630	0.630	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.098	-0.040	11.840	0.036	0.036	0.000	0.000	0.000	0.000
13	13	SER	0	0.007	0.010	14.711	0.644	0.644	0.000	0.000	0.000	0.000
14	14	SER	0	-0.048	-0.008	12.809	0.392	0.392	0.000	0.000	0.000	0.000
15	15	GLY	0	0.000	-0.016	15.224	0.611	0.611	0.000	0.000	0.000	0.000
16	16	ARG	1	0.803	0.869	9.560	23.731	23.731	0.000	0.000	0.000	0.000
17	17	PRO	0	0.073	0.045	12.617	0.278	0.278	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	-0.010	8.610	-1.189	-1.189	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.099	-0.034	5.096	0.030	0.063	-0.001	-0.003	-0.029	0.000
20	20	SER	-1	-0.941	-0.958	6.179	-42.518	-42.518	0.000	0.000	0.000	0.000

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