FMO DATABASE

FMODB ID: XQYRY

Calculation Name: 1L2Y-A-MD4-82300ps

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	-55737.101051
FMO2-HF: Nuclear repulsion	48298.182839
FMO2-HF: Total energy	-7438.918212
FMO2-MP2: Total energy	-7461.299774

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.
12.497	12.266	19.968	-7.265	-12.473	0.021

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 : 0.872 / q_NPA : 0.914

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	0.036	0.025	2.405	3.078	5.219	2.564	-1.493	-3.213	0.010
4	4	ILE	0	0.010	-0.037	1.911	-10.565	-14.927	17.301	-4.779	-8.161	0.017
5	5	GLN	0	0.018	-0.009	3.201	1.564	3.554	0.103	-0.993	-1.099	-0.006
6	6	TRP	0	0.041	0.045	5.831	2.557	2.557	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.017	-0.013	6.708	2.548	2.548	0.000	0.000	0.000	0.000
8	8	LYS	1	0.872	0.935	6.510	37.590	37.590	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.796	-0.891	9.374	-27.435	-27.435	0.000	0.000	0.000	0.000
10	10	GLY	0	0.017	0.015	11.518	1.735	1.735	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.015	0.002	10.996	1.342	1.342	0.000	0.000	0.000	0.000
12	12	PRO	0	0.028	0.044	12.043	-0.496	-0.496	0.000	0.000	0.000	0.000
13	13	SER	0	-0.034	-0.013	14.362	0.581	0.581	0.000	0.000	0.000	0.000
14	14	SER	0	-0.024	-0.031	12.538	0.218	0.218	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.003	-0.016	14.573	0.182	0.182	0.000	0.000	0.000	0.000
16	16	ARG	1	0.793	0.902	8.897	27.304	27.304	0.000	0.000	0.000	0.000
17	17	PRO	0	0.042	0.027	13.166	-0.406	-0.406	0.000	0.000	0.000	0.000
18	18	PRO	0	0.006	0.001	9.424	-1.167	-1.167	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.055	-0.037	5.939	0.643	0.643	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.970	-0.966	7.655	-26.776	-26.776	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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