FMO DATABASE

FMODB ID: P85KY

Calculation Name: 1L2Y-A-MD4-69300ps

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	-55451.32161
FMO2-HF: Nuclear repulsion	48012.324087
FMO2-HF: Total energy	-7438.997523
FMO2-MP2: Total energy	-7461.369197

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.
14.862	17.608	13.743	-7.002	-9.486	0.022

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 : 0.875 / q_NPA : 0.922

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	0.079	0.071	2.343	-0.351	5.169	3.064	-3.580	-5.004	0.001
4	4	ILE	0	0.068	0.020	1.839	-6.026	-9.251	10.658	-3.247	-4.185	0.019
5	5	GLN	0	-0.045	-0.013	3.752	-3.741	-3.290	0.021	-0.175	-0.297	0.002
6	6	TRP	0	-0.026	-0.013	5.726	3.426	3.426	0.000	0.000	0.000	0.000
7	7	LEU	0	0.007	-0.013	6.299	1.672	1.672	0.000	0.000	0.000	0.000
8	8	LYS	1	0.897	0.948	5.923	39.109	39.109	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.775	-0.873	9.555	-25.270	-25.270	0.000	0.000	0.000	0.000
10	10	GLY	0	0.034	0.022	11.085	1.635	1.635	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.033	-0.022	10.681	1.201	1.201	0.000	0.000	0.000	0.000
12	12	PRO	0	0.004	-0.009	11.561	0.119	0.119	0.000	0.000	0.000	0.000
13	13	SER	0	-0.022	0.003	14.998	0.838	0.838	0.000	0.000	0.000	0.000
14	14	SER	0	-0.034	-0.002	12.860	0.177	0.177	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.015	-0.002	15.120	-0.046	-0.046	0.000	0.000	0.000	0.000
16	16	ARG	1	0.801	0.877	8.974	26.334	26.334	0.000	0.000	0.000	0.000
17	17	PRO	0	0.075	0.056	12.836	-0.023	-0.023	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.022	-0.031	8.330	-1.464	-1.464	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.065	-0.025	5.497	0.315	0.315	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.945	-0.957	8.606	-23.043	-23.043	0.000	0.000	0.000	0.000

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