FMO DATABASE

FMODB ID: P396L

Calculation Name: 1L2Y-A-MD4-83200ps

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	-54670.537137
FMO2-HF: Nuclear repulsion	47231.638012
FMO2-HF: Total energy	-7438.899125
FMO2-MP2: Total energy	-7461.250888

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.
29.255	34.274	0.301	-2.104	-3.216	-0.011

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 : 0.871 / q_NPA : 0.909

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	0.098	0.072	3.075	6.551	9.151	0.009	-1.118	-1.491	-0.004
4	4	ILE	0	0.033	0.000	3.073	6.166	7.046	0.061	-0.236	-0.706	-0.001
5	5	GLN	0	-0.064	-0.046	3.143	5.347	6.886	0.231	-0.750	-1.019	-0.006
6	6	TRP	0	0.103	0.053	5.741	4.047	4.047	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.001	-0.015	7.726	3.859	3.859	0.000	0.000	0.000	0.000
8	8	LYS	1	0.879	0.940	6.996	35.122	35.122	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.922	-0.939	9.859	-28.557	-28.557	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.045	-0.032	11.731	1.888	1.888	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	0.018	12.082	0.993	0.993	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.002	-0.001	12.657	1.196	1.196	0.000	0.000	0.000	0.000
13	13	SER	0	-0.050	-0.035	15.557	0.732	0.732	0.000	0.000	0.000	0.000
14	14	SER	0	-0.008	0.004	15.643	0.937	0.937	0.000	0.000	0.000	0.000
15	15	GLY	0	0.054	0.033	18.192	0.644	0.644	0.000	0.000	0.000	0.000
16	16	ARG	1	0.877	0.957	10.766	26.185	26.185	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.015	15.435	-0.334	-0.334	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.021	-0.033	10.617	-1.083	-1.083	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.078	-0.024	7.564	0.904	0.904	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.928	-0.949	7.229	-35.342	-35.342	0.000	0.000	0.000	0.000

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