FMO DATABASE

FMODB ID: PLZG9

Calculation Name: 1L2Y-A-MD4-64900ps

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	-54995.660803
FMO2-HF: Nuclear repulsion	47556.617309
FMO2-HF: Total energy	-7439.043494
FMO2-MP2: Total energy	-7461.388946

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.
16.114	22.19	6.127	-4.169	-8.036	0.019

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 : 0.882 / q_NPA : 0.919

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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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	0.096	0.070	2.344	-0.359	2.497	3.107	-2.125	-3.838	0.015
4	4	ILE	0	0.013	-0.004	2.078	-5.047	-2.320	3.019	-1.920	-3.827	0.004
5	5	GLN	0	0.006	-0.004	3.512	5.445	5.938	0.001	-0.124	-0.371	0.000
6	6	TRP	0	0.014	0.012	5.985	3.808	3.808	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.005	-0.003	6.649	2.470	2.470	0.000	0.000	0.000	0.000
8	8	LYS	1	0.903	0.974	7.849	31.804	31.804	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.857	-0.916	9.665	-25.189	-25.189	0.000	0.000	0.000	0.000
10	10	GLY	0	0.063	0.010	11.795	1.584	1.584	0.000	0.000	0.000	0.000
11	11	GLY	0	0.035	0.024	11.331	0.949	0.949	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.017	-0.018	12.298	0.198	0.198	0.000	0.000	0.000	0.000
13	13	SER	0	-0.054	-0.029	15.628	0.634	0.634	0.000	0.000	0.000	0.000
14	14	SER	0	-0.038	0.003	13.684	0.615	0.615	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.012	-0.006	15.768	0.318	0.318	0.000	0.000	0.000	0.000
16	16	ARG	1	0.804	0.888	9.605	26.491	26.491	0.000	0.000	0.000	0.000
17	17	PRO	0	0.028	0.005	13.735	-0.497	-0.497	0.000	0.000	0.000	0.000
18	18	PRO	0	0.003	0.016	9.527	-1.130	-1.130	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.063	-0.036	5.711	0.493	0.493	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.958	-0.966	7.806	-26.473	-26.473	0.000	0.000	0.000	0.000

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