FMO DATABASE

FMODB ID: XYQ32

Calculation Name: 1L2Y-A-MD4-3300ps

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	-55564.421379
FMO2-HF: Nuclear repulsion	48125.392251
FMO2-HF: Total energy	-7439.029128
FMO2-MP2: Total energy	-7461.388978

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.
28.038	34.001	3.231	-3.48	-5.715	-0.003

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 : 0.890 / q_NPA : 0.928

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

Sort

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	0.118	0.072	2.932	2.003	6.493	0.501	-2.067	-2.924	-0.001
4	4	ILE	0	-0.004	-0.003	2.027	-1.699	-0.651	2.729	-1.313	-2.464	-0.002
5	5	GLN	0	0.047	0.022	3.286	8.577	9.002	0.001	-0.100	-0.327	0.000
6	6	TRP	0	-0.020	-0.010	6.928	2.095	2.095	0.000	0.000	0.000	0.000
7	7	LEU	0	0.034	0.012	7.315	2.323	2.323	0.000	0.000	0.000	0.000
8	8	LYS	1	0.863	0.930	6.412	38.583	38.583	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.892	-0.936	11.339	-21.814	-21.814	0.000	0.000	0.000	0.000
10	10	GLY	0	0.017	0.008	13.253	1.288	1.288	0.000	0.000	0.000	0.000
11	11	GLY	0	0.038	0.017	11.470	0.805	0.805	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.078	-0.037	12.326	0.426	0.426	0.000	0.000	0.000	0.000
13	13	SER	0	-0.019	0.004	15.218	0.622	0.622	0.000	0.000	0.000	0.000
14	14	SER	0	-0.025	0.000	13.679	0.526	0.526	0.000	0.000	0.000	0.000
15	15	GLY	0	0.005	-0.015	15.907	0.481	0.481	0.000	0.000	0.000	0.000
16	16	ARG	1	0.830	0.925	9.591	25.781	25.781	0.000	0.000	0.000	0.000
17	17	PRO	0	0.074	0.045	13.018	-0.318	-0.318	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.018	-0.026	8.105	-0.825	-0.825	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.076	-0.039	5.824	0.619	0.619	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.906	-0.933	7.342	-31.435	-31.435	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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