FMO DATABASE

FMODB ID: XYZY2

Calculation Name: 1L2Y-A-MD4-55700ps

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	-55554.861542
FMO2-HF: Nuclear repulsion	48115.861407
FMO2-HF: Total energy	-7439.000135
FMO2-MP2: Total energy	-7461.340353

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.
16.096	20.685	6.672	-4.282	-6.978	0.014

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 : 0.904 / 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	0.125	0.092	2.976	3.348	6.933	0.644	-1.757	-2.472	-0.003
4	4	ILE	0	0.050	0.002	1.993	-6.460	-6.209	6.020	-2.291	-3.979	0.016
5	5	GLN	0	-0.045	-0.035	3.614	-1.893	-1.140	0.008	-0.234	-0.527	0.001
6	6	TRP	0	0.032	0.013	5.448	4.084	4.084	0.000	0.000	0.000	0.000
7	7	LEU	0	0.008	0.011	6.591	3.132	3.132	0.000	0.000	0.000	0.000
8	8	LYS	1	0.856	0.934	5.571	43.897	43.897	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.821	-0.889	9.771	-25.206	-25.206	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.002	-0.008	11.503	1.893	1.893	0.000	0.000	0.000	0.000
11	11	GLY	0	0.044	0.028	10.753	1.013	1.013	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.082	-0.054	11.678	0.285	0.285	0.000	0.000	0.000	0.000
13	13	SER	0	-0.029	-0.002	14.825	0.978	0.978	0.000	0.000	0.000	0.000
14	14	SER	0	-0.036	-0.007	13.262	0.572	0.572	0.000	0.000	0.000	0.000
15	15	GLY	0	0.064	0.034	15.695	0.656	0.656	0.000	0.000	0.000	0.000
16	16	ARG	1	0.801	0.898	9.412	26.333	26.333	0.000	0.000	0.000	0.000
17	17	PRO	0	0.052	0.012	13.458	-0.445	-0.445	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.017	-0.013	9.433	-1.165	-1.165	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.108	-0.031	5.662	0.692	0.692	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.904	-0.946	6.088	-35.618	-35.618	0.000	0.000	0.000	0.000

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