FMO DATABASE

FMODB ID: PLZN9

Calculation Name: 1L2Y-A-MD4-58900ps

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	-55298.595439
FMO2-HF: Nuclear repulsion	47859.546601
FMO2-HF: Total energy	-7439.048838
FMO2-MP2: Total energy	-7461.409909

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.
1.391	-1.621	18.041	-6.28	-8.749	0.038

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 : 0.883 / 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	0.058	0.026	2.692	6.183	9.129	2.019	-1.753	-3.212	0.009
4	4	ILE	0	0.030	0.017	1.767	-3.243	-9.419	15.977	-4.575	-5.226	0.027
5	5	GLN	0	-0.026	-0.030	3.646	-2.738	-2.520	0.045	0.048	-0.311	0.002
6	6	TRP	0	0.032	0.035	5.753	2.470	2.470	0.000	0.000	0.000	0.000
7	7	LEU	0	0.043	0.025	6.117	2.119	2.119	0.000	0.000	0.000	0.000
8	8	LYS	1	0.916	0.973	7.856	23.612	23.612	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.842	-0.922	9.587	-23.418	-23.418	0.000	0.000	0.000	0.000
10	10	GLY	0	0.022	0.006	11.200	1.512	1.512	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.050	-0.034	10.428	0.803	0.803	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.016	-0.018	11.367	0.114	0.114	0.000	0.000	0.000	0.000
13	13	SER	0	-0.031	-0.009	14.890	0.656	0.656	0.000	0.000	0.000	0.000
14	14	SER	0	-0.030	0.000	12.289	0.252	0.252	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	-0.001	14.579	0.400	0.400	0.000	0.000	0.000	0.000
16	16	ARG	1	0.805	0.896	9.235	25.450	25.450	0.000	0.000	0.000	0.000
17	17	PRO	0	0.072	0.036	13.716	-0.196	-0.196	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.016	0.004	9.826	-1.008	-1.008	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.124	-0.064	6.055	0.381	0.381	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.898	-0.942	8.172	-31.958	-31.958	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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