FMO DATABASE

FMODB ID: P7JLK

Calculation Name: 1L2Y-A-MD4-4200ps

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	-55178.478109
FMO2-HF: Nuclear repulsion	47739.521531
FMO2-HF: Total energy	-7438.956578
FMO2-MP2: Total energy	-7461.304231

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.
17.837	22.646	8.074	-4.454	-8.43	0.032

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 : 0.938

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	0.100	0.083	2.412	2.790	5.547	2.268	-1.921	-3.104	0.012
4	4	ILE	0	0.032	-0.012	2.075	-6.360	-4.899	5.800	-2.281	-4.981	0.019
5	5	GLN	0	-0.083	-0.062	4.005	-1.905	-1.314	0.006	-0.252	-0.345	0.001
6	6	TRP	0	0.039	0.039	5.681	2.632	2.632	0.000	0.000	0.000	0.000
7	7	LEU	0	0.014	0.002	6.154	2.518	2.518	0.000	0.000	0.000	0.000
8	8	LYS	1	0.890	0.944	6.614	38.543	38.543	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.812	-0.882	9.876	-24.315	-24.315	0.000	0.000	0.000	0.000
10	10	GLY	0	0.015	-0.001	11.922	1.706	1.706	0.000	0.000	0.000	0.000
11	11	GLY	0	0.030	0.007	10.469	0.980	0.980	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.059	-0.013	11.392	0.256	0.256	0.000	0.000	0.000	0.000
13	13	SER	0	-0.012	-0.006	14.211	1.210	1.210	0.000	0.000	0.000	0.000
14	14	SER	0	-0.044	-0.016	12.823	0.326	0.326	0.000	0.000	0.000	0.000
15	15	GLY	0	0.019	0.008	15.035	0.566	0.566	0.000	0.000	0.000	0.000
16	16	ARG	1	0.804	0.886	9.185	27.221	27.221	0.000	0.000	0.000	0.000
17	17	PRO	0	0.053	0.023	13.626	-0.504	-0.504	0.000	0.000	0.000	0.000
18	18	PRO	0	0.002	0.006	9.513	-1.036	-1.036	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.087	-0.049	6.406	0.426	0.426	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.941	-0.949	7.145	-27.217	-27.217	0.000	0.000	0.000	0.000

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