FMO DATABASE

FMODB ID: PGQK1

Calculation Name: 1L2Y-A-MD4-7000ps

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	-55484.340677
FMO2-HF: Nuclear repulsion	48045.346129
FMO2-HF: Total energy	-7438.994548
FMO2-MP2: Total energy	-7461.316492

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.
15.494	23.728	4.13	-4.427	-7.937	0.008

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 : 0.865 / 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	0.118	0.094	2.226	-2.262	2.801	2.906	-3.156	-4.813	-0.003
4	4	ILE	0	-0.026	-0.016	2.586	-4.210	-1.443	1.224	-1.128	-2.862	0.011
5	5	GLN	0	-0.014	-0.013	3.976	4.422	4.826	0.000	-0.143	-0.262	0.000
6	6	TRP	0	0.033	0.014	5.758	3.217	3.217	0.000	0.000	0.000	0.000
7	7	LEU	0	0.030	0.004	6.990	2.444	2.444	0.000	0.000	0.000	0.000
8	8	LYS	1	0.921	0.953	6.904	36.654	36.654	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.873	-0.900	9.777	-22.177	-22.177	0.000	0.000	0.000	0.000
10	10	GLY	0	0.023	0.007	11.811	1.077	1.077	0.000	0.000	0.000	0.000
11	11	GLY	0	0.044	0.022	11.069	0.946	0.946	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.063	-0.025	11.792	0.781	0.781	0.000	0.000	0.000	0.000
13	13	SER	0	-0.035	-0.015	14.440	0.647	0.647	0.000	0.000	0.000	0.000
14	14	SER	0	-0.017	0.016	13.700	0.260	0.260	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.001	-0.010	16.126	0.291	0.291	0.000	0.000	0.000	0.000
16	16	ARG	1	0.809	0.889	9.475	27.147	27.147	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.013	13.272	-0.261	-0.261	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.049	-0.017	8.660	-1.172	-1.172	0.000	0.000	0.000	0.000
19	19	PRO	0	0.004	-0.012	6.636	0.662	0.662	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.969	-0.966	5.903	-32.972	-32.972	0.000	0.000	0.000	0.000

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