FMO DATABASE

FMODB ID: PG5Q1

Calculation Name: 1L2Y-A-MD4-93900ps

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	-55494.745975
FMO2-HF: Nuclear repulsion	48055.724122
FMO2-HF: Total energy	-7439.021854
FMO2-MP2: Total energy	-7461.402936

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.
11.421	18.141	9.406	-5.926	-10.2	0.024

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 : 0.907 / q_NPA : 0.925

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	0.123	0.075	2.301	0.900	5.287	2.398	-2.747	-4.038	0.006
4	4	ILE	0	0.004	0.017	2.030	-7.527	-6.768	6.982	-2.641	-5.100	0.018
5	5	GLN	0	-0.030	-0.056	3.051	-0.118	1.233	0.027	-0.528	-0.851	0.000
6	6	TRP	0	-0.011	0.007	5.309	2.910	3.133	-0.001	-0.010	-0.211	0.000
7	7	LEU	0	0.019	0.002	5.620	2.371	2.371	0.000	0.000	0.000	0.000
8	8	LYS	1	0.896	0.959	6.772	33.935	33.935	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.814	-0.889	9.680	-25.286	-25.286	0.000	0.000	0.000	0.000
10	10	GLY	0	0.041	0.035	11.605	1.603	1.603	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.019	-0.017	10.760	1.141	1.141	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.016	-0.013	11.609	0.155	0.155	0.000	0.000	0.000	0.000
13	13	SER	0	-0.031	-0.012	14.742	0.681	0.681	0.000	0.000	0.000	0.000
14	14	SER	0	-0.009	0.011	12.819	0.439	0.439	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.014	-0.006	14.979	0.074	0.074	0.000	0.000	0.000	0.000
16	16	ARG	1	0.804	0.877	8.851	26.847	26.847	0.000	0.000	0.000	0.000
17	17	PRO	0	0.030	0.010	13.262	-0.247	-0.247	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.053	-0.013	8.542	-1.068	-1.068	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.055	-0.029	5.295	0.290	0.290	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.899	-0.946	8.505	-25.679	-25.679	0.000	0.000	0.000	0.000

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