FMO DATABASE

FMODB ID: PK9Q3

Calculation Name: 1L2Y-A-MD4-68000ps

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	-55779.560966
FMO2-HF: Nuclear repulsion	48340.469126
FMO2-HF: Total energy	-7439.09184
FMO2-MP2: Total energy	-7461.42918

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.
2.077	4.176	10.55	-4.851	-7.799	0.028

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 : 0.906 / q_NPA : 0.931

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	0.081	0.045	2.595	3.540	7.028	1.583	-1.889	-3.182	0.004
4	4	ILE	0	0.031	0.003	1.928	-2.618	-4.373	8.925	-2.985	-4.185	0.023
5	5	GLN	0	-0.011	-0.005	3.681	-0.606	-0.343	0.043	0.025	-0.332	0.001
6	6	TRP	0	-0.016	-0.016	6.023	3.654	3.654	0.000	0.000	0.000	0.000
7	7	LEU	0	0.020	0.024	5.644	2.266	2.266	0.000	0.000	0.000	0.000
8	8	LYS	1	0.895	0.948	7.873	29.787	29.787	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.916	-0.968	9.762	-20.425	-20.425	0.000	0.000	0.000	0.000
10	10	GLY	0	0.084	0.057	11.327	1.442	1.442	0.000	0.000	0.000	0.000
11	11	GLY	0	0.029	0.013	10.434	1.002	1.002	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.012	-0.015	11.226	0.457	0.457	0.000	0.000	0.000	0.000
13	13	SER	0	-0.095	-0.060	14.420	0.675	0.675	0.000	0.000	0.000	0.000
14	14	SER	0	-0.019	0.003	12.672	0.540	0.540	0.000	0.000	0.000	0.000
15	15	GLY	0	0.050	0.015	15.188	0.081	0.081	0.000	0.000	0.000	0.000
16	16	ARG	1	0.829	0.930	10.708	23.030	23.030	0.000	0.000	0.000	0.000
17	17	PRO	0	0.031	0.011	13.179	-0.454	-0.454	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.023	-0.002	8.902	-0.956	-0.956	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.062	-0.038	5.875	0.678	0.678	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.944	-0.954	5.066	-40.016	-39.913	-0.001	-0.002	-0.100	0.000

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