FMO DATABASE

FMODB ID: PJ3J9

Calculation Name: 1L2Y-A-MD4-45000ps

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	-55602.569694
FMO2-HF: Nuclear repulsion	48163.550803
FMO2-HF: Total energy	-7439.018891
FMO2-MP2: Total energy	-7461.371539

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.
2.575	9.945	2.542	-3.846	-6.065	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 : 0.881 / q_NPA : 0.906

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	0.103	0.073	2.336	-0.059	5.151	2.087	-3.166	-4.131	0.000
4	4	ILE	0	0.028	0.001	2.950	-1.213	0.657	0.457	-0.666	-1.661	0.008
5	5	GLN	0	-0.005	-0.013	4.986	0.706	0.789	-0.001	-0.010	-0.071	0.000
6	6	TRP	0	-0.010	-0.019	6.571	1.927	1.927	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.001	0.003	7.354	1.900	1.900	0.000	0.000	0.000	0.000
8	8	LYS	1	0.910	0.944	7.924	31.660	31.660	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.901	-0.921	10.813	-18.963	-18.963	0.000	0.000	0.000	0.000
10	10	GLY	0	0.047	0.016	12.872	1.150	1.150	0.000	0.000	0.000	0.000
11	11	GLY	0	0.001	0.009	11.662	0.665	0.665	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.021	-0.032	12.494	0.134	0.134	0.000	0.000	0.000	0.000
13	13	SER	0	-0.049	-0.018	15.394	0.742	0.742	0.000	0.000	0.000	0.000
14	14	SER	0	-0.027	0.018	13.714	0.598	0.598	0.000	0.000	0.000	0.000
15	15	GLY	0	0.039	0.014	16.455	0.413	0.413	0.000	0.000	0.000	0.000
16	16	ARG	1	0.838	0.914	9.493	24.700	24.700	0.000	0.000	0.000	0.000
17	17	PRO	0	0.060	0.040	13.155	-0.146	-0.146	0.000	0.000	0.000	0.000
18	18	PRO	0	0.009	0.016	8.849	-1.124	-1.124	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.083	-0.055	5.299	-0.242	-0.242	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.935	-0.958	4.971	-40.273	-40.066	-0.001	-0.004	-0.202	0.000

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