FMO DATABASE

FMODB ID: PGN91

Calculation Name: 1L2Y-A-MD4-45300ps

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	-55434.74811
FMO2-HF: Nuclear repulsion	47995.725528
FMO2-HF: Total energy	-7439.022581
FMO2-MP2: Total energy	-7461.364071

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.
13.375	17.005	9.109	-4.435	-8.303	0.025

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 : 0.895 / q_NPA : 0.932

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	0.108	0.063	2.392	0.883	3.354	1.766	-1.603	-2.633	0.006
4	4	ILE	0	-0.015	-0.023	2.091	-7.711	-7.088	7.327	-2.579	-5.371	0.018
5	5	GLN	0	-0.065	-0.040	3.989	-4.032	-3.496	0.016	-0.253	-0.299	0.001
6	6	TRP	0	-0.007	0.003	5.597	3.942	3.942	0.000	0.000	0.000	0.000
7	7	LEU	0	0.023	-0.010	6.790	2.641	2.641	0.000	0.000	0.000	0.000
8	8	LYS	1	0.890	0.957	6.131	40.799	40.799	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.790	-0.901	9.625	-28.777	-28.777	0.000	0.000	0.000	0.000
10	10	GLY	0	0.006	0.005	11.457	1.934	1.934	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.019	0.008	10.844	1.276	1.276	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.016	0.002	11.738	0.593	0.593	0.000	0.000	0.000	0.000
13	13	SER	0	-0.027	-0.006	14.526	0.954	0.954	0.000	0.000	0.000	0.000
14	14	SER	0	-0.048	-0.025	13.292	0.377	0.377	0.000	0.000	0.000	0.000
15	15	GLY	0	0.048	0.014	15.634	0.407	0.407	0.000	0.000	0.000	0.000
16	16	ARG	1	0.849	0.917	8.556	28.809	28.809	0.000	0.000	0.000	0.000
17	17	PRO	0	0.012	0.020	13.737	-0.548	-0.548	0.000	0.000	0.000	0.000
18	18	PRO	0	0.010	-0.011	10.170	-1.198	-1.198	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.100	-0.035	6.437	0.625	0.625	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.907	-0.940	7.855	-27.599	-27.599	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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