FMO DATABASE

FMODB ID: PZ6YN

Calculation Name: 1L2Y-A-MD4-54300ps

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	-55449.186676
FMO2-HF: Nuclear repulsion	48010.23499
FMO2-HF: Total energy	-7438.951686
FMO2-MP2: Total energy	-7461.290984

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.
20.761	26.901	7.373	-4.866	-8.648	0.027

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 : 0.901 / q_NPA : 0.918

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	0.083	0.059	2.701	1.491	5.225	0.915	-1.557	-3.092	0.005
4	4	ILE	0	0.008	0.005	2.079	-6.048	-4.803	6.431	-2.761	-4.915	0.023
5	5	GLN	0	-0.021	-0.029	3.238	-4.406	-3.421	0.028	-0.534	-0.480	-0.001
6	6	TRP	0	0.025	0.019	4.927	4.311	4.487	-0.001	-0.014	-0.161	0.000
7	7	LEU	0	0.054	0.012	6.841	3.184	3.184	0.000	0.000	0.000	0.000
8	8	LYS	1	0.848	0.927	5.917	38.184	38.184	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.829	-0.912	9.075	-28.672	-28.672	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.005	-0.001	10.901	1.922	1.922	0.000	0.000	0.000	0.000
11	11	GLY	0	0.016	0.011	10.499	1.350	1.350	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.033	-0.021	11.457	0.052	0.052	0.000	0.000	0.000	0.000
13	13	SER	0	-0.004	0.011	14.395	0.489	0.489	0.000	0.000	0.000	0.000
14	14	SER	0	-0.066	-0.022	12.457	0.183	0.183	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	-0.006	14.720	0.553	0.553	0.000	0.000	0.000	0.000
16	16	ARG	1	0.793	0.900	7.709	31.478	31.478	0.000	0.000	0.000	0.000
17	17	PRO	0	0.047	0.039	13.210	-0.392	-0.392	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.015	-0.006	9.781	-1.699	-1.699	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.059	-0.029	6.111	-0.011	-0.011	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.918	-0.951	8.538	-21.208	-21.208	0.000	0.000	0.000	0.000

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