FMO DATABASE

FMODB ID: XNN3Q

Calculation Name: 1L2Y-A-MD4-93700ps

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	-55909.184078
FMO2-HF: Nuclear repulsion	48470.116356
FMO2-HF: Total energy	-7439.067722
FMO2-MP2: Total energy	-7461.435412

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.
10.237	10.122	16.827	-6.38	-10.331	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 : 0.911 / q_NPA : 0.945

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	0.118	0.057	2.588	2.989	5.514	2.762	-1.696	-3.590	0.008
4	4	ILE	0	0.026	0.004	1.869	-7.073	-10.208	14.052	-4.481	-6.436	0.018
5	5	GLN	0	-0.059	-0.031	3.951	-3.668	-3.173	0.013	-0.203	-0.305	0.001
6	6	TRP	0	0.012	0.019	5.863	3.708	3.708	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.006	-0.011	5.980	2.093	2.093	0.000	0.000	0.000	0.000
8	8	LYS	1	0.896	0.958	7.481	34.085	34.085	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.832	-0.895	9.627	-25.266	-25.266	0.000	0.000	0.000	0.000
10	10	GLY	0	0.042	0.021	11.485	1.732	1.732	0.000	0.000	0.000	0.000
11	11	GLY	0	0.054	0.016	10.982	1.309	1.309	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.010	0.022	11.888	0.338	0.338	0.000	0.000	0.000	0.000
13	13	SER	0	-0.081	-0.039	15.197	0.704	0.704	0.000	0.000	0.000	0.000
14	14	SER	0	-0.074	-0.055	12.818	0.332	0.332	0.000	0.000	0.000	0.000
15	15	GLY	0	0.044	0.019	14.818	-0.022	-0.022	0.000	0.000	0.000	0.000
16	16	ARG	1	0.787	0.881	9.047	25.382	25.382	0.000	0.000	0.000	0.000
17	17	PRO	0	0.040	0.024	13.745	-0.263	-0.263	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.061	-0.029	9.003	-0.677	-0.677	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.042	-0.021	6.015	0.608	0.608	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.901	-0.946	8.399	-26.074	-26.074	0.000	0.000	0.000	0.000

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