FMO DATABASE

FMODB ID: PLZV9

Calculation Name: 1L2Y-A-MD4-66900ps

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	-55879.217154
FMO2-HF: Nuclear repulsion	48440.190388
FMO2-HF: Total energy	-7439.026766
FMO2-MP2: Total energy	-7461.364754

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.
13.428	13.344	14.738	-4.972	-9.681	0.037

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 : 0.918 / q_NPA : 0.953

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	0.110	0.069	2.282	5.716	6.389	5.906	-2.122	-4.456	0.013
4	4	ILE	0	0.001	-0.010	1.885	-5.664	-7.731	8.820	-2.354	-4.399	0.024
5	5	GLN	0	-0.060	-0.044	3.427	-1.257	-0.137	0.013	-0.482	-0.651	0.000
6	6	TRP	0	0.024	0.002	5.046	3.817	4.007	-0.001	-0.014	-0.175	0.000
7	7	LEU	0	0.038	0.028	6.356	2.842	2.842	0.000	0.000	0.000	0.000
8	8	LYS	1	0.856	0.921	5.867	37.169	37.169	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.826	-0.888	8.959	-24.980	-24.980	0.000	0.000	0.000	0.000
10	10	GLY	0	0.042	0.009	11.301	1.670	1.670	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.030	-0.006	10.482	1.058	1.058	0.000	0.000	0.000	0.000
12	12	PRO	0	0.005	-0.007	11.515	-0.017	-0.017	0.000	0.000	0.000	0.000
13	13	SER	0	-0.071	-0.029	14.536	0.373	0.373	0.000	0.000	0.000	0.000
14	14	SER	0	0.046	0.032	12.109	0.486	0.486	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.007	0.001	14.261	0.410	0.410	0.000	0.000	0.000	0.000
16	16	ARG	1	0.801	0.886	9.026	26.961	26.961	0.000	0.000	0.000	0.000
17	17	PRO	0	0.045	0.039	13.095	-0.455	-0.455	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.017	-0.022	8.921	-0.949	-0.949	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.101	-0.053	5.581	0.391	0.391	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.925	-0.942	6.610	-34.143	-34.143	0.000	0.000	0.000	0.000

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