FMO DATABASE

FMODB ID: P2JYR

Calculation Name: 1L2Y-A-MD4-82700ps

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	-55077.363944
FMO2-HF: Nuclear repulsion	47638.267209
FMO2-HF: Total energy	-7439.096735
FMO2-MP2: Total energy	-7461.422717

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.
20.553	25.595	0.735	-2.129	-3.648	-0.012

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 : 0.868 / q_NPA : 0.901

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	0.101	0.069	2.953	5.054	8.697	0.091	-1.652	-2.082	-0.009
4	4	ILE	0	-0.027	-0.019	2.495	5.910	7.224	0.645	-0.455	-1.504	-0.003
5	5	GLN	0	0.034	0.010	4.748	-2.554	-2.469	-0.001	-0.022	-0.062	0.000
6	6	TRP	0	-0.041	-0.015	7.117	2.837	2.837	0.000	0.000	0.000	0.000
7	7	LEU	0	0.036	0.006	7.918	3.527	3.527	0.000	0.000	0.000	0.000
8	8	LYS	1	0.905	0.944	8.178	35.049	35.049	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.808	-0.897	11.299	-24.184	-24.184	0.000	0.000	0.000	0.000
10	10	GLY	0	0.037	0.041	12.917	1.478	1.478	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.022	-0.017	11.413	1.128	1.128	0.000	0.000	0.000	0.000
12	12	PRO	0	0.014	-0.001	12.459	0.141	0.141	0.000	0.000	0.000	0.000
13	13	SER	0	-0.048	-0.034	15.165	0.748	0.748	0.000	0.000	0.000	0.000
14	14	SER	0	-0.016	0.004	13.718	0.838	0.838	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.011	0.010	16.315	0.310	0.310	0.000	0.000	0.000	0.000
16	16	ARG	1	0.819	0.908	9.663	27.332	27.332	0.000	0.000	0.000	0.000
17	17	PRO	0	0.022	0.007	13.122	-0.565	-0.565	0.000	0.000	0.000	0.000
18	18	PRO	0	0.012	0.006	9.818	-1.526	-1.526	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.067	-0.023	5.902	0.810	0.810	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.960	-0.971	6.931	-35.780	-35.780	0.000	0.000	0.000	0.000

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