FMO DATABASE

FMODB ID: P82LY

Calculation Name: 1L2Y-A-MD4-43200ps

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	-55219.591067
FMO2-HF: Nuclear repulsion	47780.563413
FMO2-HF: Total energy	-7439.027653
FMO2-MP2: Total energy	-7461.36729

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.
4.747	6.391	13.85	-5.997	-9.497	0.03

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 : 0.880 / q_NPA : 0.913

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	0.099	0.079	2.345	1.500	4.363	2.546	-1.990	-3.419	0.006
4	4	ILE	0	0.007	-0.018	1.930	-6.978	-9.051	11.287	-3.710	-5.504	0.023
5	5	GLN	0	0.040	0.029	3.549	4.207	5.061	0.017	-0.297	-0.574	0.001
6	6	TRP	0	-0.043	-0.031	5.568	3.347	3.347	0.000	0.000	0.000	0.000
7	7	LEU	0	0.003	0.000	5.343	2.488	2.488	0.000	0.000	0.000	0.000
8	8	LYS	1	0.854	0.932	7.761	31.261	31.261	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.943	-0.969	9.618	-24.296	-24.296	0.000	0.000	0.000	0.000
10	10	GLY	0	0.017	0.017	12.090	1.211	1.211	0.000	0.000	0.000	0.000
11	11	GLY	0	0.025	-0.008	10.576	0.908	0.908	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.039	-0.018	11.325	0.656	0.656	0.000	0.000	0.000	0.000
13	13	SER	0	-0.021	0.002	13.912	0.838	0.838	0.000	0.000	0.000	0.000
14	14	SER	0	-0.038	-0.025	13.932	0.960	0.960	0.000	0.000	0.000	0.000
15	15	GLY	0	0.054	0.032	15.735	-0.087	-0.087	0.000	0.000	0.000	0.000
16	16	ARG	1	0.902	0.958	10.393	23.130	23.130	0.000	0.000	0.000	0.000
17	17	PRO	0	0.067	0.039	13.220	-0.475	-0.475	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.004	-0.002	8.753	-0.923	-0.923	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.087	-0.044	5.609	0.475	0.475	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.946	-0.954	6.609	-33.475	-33.475	0.000	0.000	0.000	0.000

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