FMO DATABASE

FMODB ID: XR1J8

Calculation Name: 1L2Y-A-MD4-5800ps

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	-55700.726951
FMO2-HF: Nuclear repulsion	48261.7845
FMO2-HF: Total energy	-7438.94245
FMO2-MP2: Total energy	-7461.329023

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.
12.733	10.39	18.275	-6.604	-9.33	0.013

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 : 0.926

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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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	0.112	0.075	2.912	1.544	5.096	0.671	-1.605	-2.619	0.002
4	4	ILE	0	0.024	-0.002	1.834	-5.562	-12.188	17.562	-4.736	-6.200	0.009
5	5	GLN	0	-0.074	-0.030	3.687	2.838	3.569	0.042	-0.263	-0.511	0.002
6	6	TRP	0	-0.002	0.003	5.463	3.956	3.956	0.000	0.000	0.000	0.000
7	7	LEU	0	0.042	0.002	6.501	2.286	2.286	0.000	0.000	0.000	0.000
8	8	LYS	1	0.907	0.955	7.699	26.111	26.111	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.882	-0.954	9.625	-25.122	-25.122	0.000	0.000	0.000	0.000
10	10	GLY	0	0.009	0.019	11.298	2.010	2.010	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.011	0.013	10.301	1.326	1.326	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.055	-0.017	11.200	0.672	0.672	0.000	0.000	0.000	0.000
13	13	SER	0	-0.012	0.003	14.099	1.073	1.073	0.000	0.000	0.000	0.000
14	14	SER	0	-0.077	-0.049	13.006	0.259	0.259	0.000	0.000	0.000	0.000
15	15	GLY	0	0.030	0.004	15.334	0.191	0.191	0.000	0.000	0.000	0.000
16	16	ARG	1	0.945	0.981	8.728	27.353	27.353	0.000	0.000	0.000	0.000
17	17	PRO	0	0.033	0.022	13.086	-0.605	-0.605	0.000	0.000	0.000	0.000
18	18	PRO	0	0.002	-0.012	8.884	-1.035	-1.035	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.080	-0.058	5.870	0.012	0.012	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.930	-0.929	7.403	-24.574	-24.574	0.000	0.000	0.000	0.000

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