FMO DATABASE

FMODB ID: PJLL9

Calculation Name: 1L2Y-A-MD4-57100ps

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	-56063.258582
FMO2-HF: Nuclear repulsion	48624.19213
FMO2-HF: Total energy	-7439.066451
FMO2-MP2: Total energy	-7461.433569

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.
2.916	6.854	8.878	-4.293	-8.524	0.024

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 : 0.897 / q_NPA : 0.934

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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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	0.104	0.075	2.866	3.908	7.448	0.590	-1.740	-2.390	0.003
4	4	ILE	0	-0.021	-0.014	2.167	-4.250	-4.219	8.264	-2.439	-5.856	0.020
5	5	GLN	0	0.015	-0.004	3.913	2.080	2.447	0.024	-0.114	-0.278	0.001
6	6	TRP	0	0.009	0.003	6.158	2.514	2.514	0.000	0.000	0.000	0.000
7	7	LEU	0	0.051	0.022	6.651	2.277	2.277	0.000	0.000	0.000	0.000
8	8	LYS	1	0.879	0.956	7.875	28.888	28.888	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.856	-0.915	9.757	-23.098	-23.098	0.000	0.000	0.000	0.000
10	10	GLY	0	0.054	0.030	11.402	1.486	1.486	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	-0.025	10.594	0.778	0.778	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.036	-0.010	11.450	0.054	0.054	0.000	0.000	0.000	0.000
13	13	SER	0	0.000	0.011	14.811	0.737	0.737	0.000	0.000	0.000	0.000
14	14	SER	0	-0.065	-0.022	12.472	0.420	0.420	0.000	0.000	0.000	0.000
15	15	GLY	0	0.027	0.003	14.684	0.557	0.557	0.000	0.000	0.000	0.000
16	16	ARG	1	0.756	0.888	8.912	25.697	25.697	0.000	0.000	0.000	0.000
17	17	PRO	0	0.056	0.024	13.302	-0.122	-0.122	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.013	-0.025	9.409	-1.335	-1.335	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.103	-0.045	6.152	0.501	0.501	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.903	-0.938	5.753	-38.176	-38.176	0.000	0.000	0.000	0.000

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