FMO DATABASE

FMODB ID: P431N

Calculation Name: 1L2Y-A-MD4-39800ps

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	-54820.969128
FMO2-HF: Nuclear repulsion	47382.025941
FMO2-HF: Total energy	-7438.943187
FMO2-MP2: Total energy	-7461.285918

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.
10.904	11.101	13.958	-5.121	-9.032	0.03

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 : 0.900 / q_NPA : 0.940

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	0.072	0.048	2.120	1.829	2.662	4.497	-2.082	-3.247	0.013
4	4	ILE	0	0.023	0.000	1.929	-5.841	-7.311	9.446	-2.732	-5.243	0.016
5	5	GLN	0	-0.015	-0.016	3.659	-1.913	-1.079	0.015	-0.307	-0.542	0.001
6	6	TRP	0	0.033	0.039	5.514	3.337	3.337	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.024	-0.029	6.490	2.980	2.980	0.000	0.000	0.000	0.000
8	8	LYS	1	0.849	0.953	7.810	27.325	27.325	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.821	-0.952	9.469	-24.870	-24.870	0.000	0.000	0.000	0.000
10	10	GLY	0	0.050	0.032	11.836	1.136	1.136	0.000	0.000	0.000	0.000
11	11	GLY	0	0.017	0.040	11.117	1.016	1.016	0.000	0.000	0.000	0.000
12	12	PRO	0	0.008	-0.019	12.031	0.301	0.301	0.000	0.000	0.000	0.000
13	13	SER	0	-0.025	-0.005	14.655	0.242	0.242	0.000	0.000	0.000	0.000
14	14	SER	0	-0.026	0.012	12.955	0.855	0.855	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	0.002	15.678	0.411	0.411	0.000	0.000	0.000	0.000
16	16	ARG	1	0.751	0.848	8.384	28.621	28.621	0.000	0.000	0.000	0.000
17	17	PRO	0	0.083	0.038	13.865	-0.305	-0.305	0.000	0.000	0.000	0.000
18	18	PRO	0	0.009	0.008	10.597	-1.764	-1.764	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.113	-0.064	6.449	-0.357	-0.357	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.935	-0.942	9.165	-22.099	-22.099	0.000	0.000	0.000	0.000

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