FMO DATABASE

FMODB ID: PLJ79

Calculation Name: 1L2Y-A-MD4-20700ps

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	-55708.456223
FMO2-HF: Nuclear repulsion	48269.487518
FMO2-HF: Total energy	-7438.968705
FMO2-MP2: Total energy	-7461.336124

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.
25.959	31.085	7.437	-3.831	-8.734	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 : 0.901 / q_NPA : 0.932

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	0.089	0.057	2.600	3.209	6.522	2.022	-1.894	-3.442	0.009
4	4	ILE	0	0.043	0.015	2.188	-6.594	-5.286	5.409	-1.791	-4.927	0.019
5	5	GLN	0	-0.087	-0.052	4.073	7.626	8.131	0.006	-0.146	-0.365	0.000
6	6	TRP	0	0.013	0.033	6.059	1.919	1.919	0.000	0.000	0.000	0.000
7	7	LEU	0	0.052	0.021	6.952	2.372	2.372	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.934	7.434	35.355	35.355	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.790	-0.872	10.113	-23.631	-23.631	0.000	0.000	0.000	0.000
10	10	GLY	0	0.030	0.030	11.557	1.495	1.495	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	-0.017	10.490	1.031	1.031	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.033	-0.019	11.477	0.373	0.373	0.000	0.000	0.000	0.000
13	13	SER	0	-0.004	0.004	14.487	1.194	1.194	0.000	0.000	0.000	0.000
14	14	SER	0	-0.069	-0.020	13.393	0.590	0.590	0.000	0.000	0.000	0.000
15	15	GLY	0	0.019	0.016	15.437	0.436	0.436	0.000	0.000	0.000	0.000
16	16	ARG	1	0.779	0.854	9.474	25.724	25.724	0.000	0.000	0.000	0.000
17	17	PRO	0	0.052	0.021	13.582	-0.350	-0.350	0.000	0.000	0.000	0.000
18	18	PRO	0	0.003	0.002	10.191	-1.391	-1.391	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.035	5.905	-0.070	-0.070	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.926	-0.952	6.110	-23.329	-23.329	0.000	0.000	0.000	0.000

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