FMO DATABASE

FMODB ID: PLL29

Calculation Name: 1L2Y-A-MD4-6500ps

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	-55482.929638
FMO2-HF: Nuclear repulsion	48043.867395
FMO2-HF: Total energy	-7439.062243
FMO2-MP2: Total energy	-7461.39175

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.
10.688	10.087	16.971	-5.77	-10.6	0.047

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 : 0.917 / 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	0.116	0.074	2.021	1.464	-0.072	8.880	-2.909	-4.435	0.027
4	4	ILE	0	0.005	-0.023	2.084	-8.063	-8.778	8.079	-2.118	-5.246	0.020
5	5	GLN	0	-0.022	-0.012	3.318	2.894	4.308	0.013	-0.725	-0.702	0.000
6	6	TRP	0	0.046	0.033	4.883	4.461	4.697	-0.001	-0.018	-0.217	0.000
7	7	LEU	0	-0.008	-0.008	6.421	2.796	2.796	0.000	0.000	0.000	0.000
8	8	LYS	1	0.904	0.943	7.671	30.890	30.890	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.926	-0.952	8.874	-23.019	-23.019	0.000	0.000	0.000	0.000
10	10	GLY	0	0.038	0.022	10.784	1.997	1.997	0.000	0.000	0.000	0.000
11	11	GLY	0	0.007	0.012	10.417	1.283	1.283	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.006	-0.004	11.341	0.783	0.783	0.000	0.000	0.000	0.000
13	13	SER	0	-0.015	0.019	14.349	1.138	1.138	0.000	0.000	0.000	0.000
14	14	SER	0	-0.089	-0.063	13.054	0.282	0.282	0.000	0.000	0.000	0.000
15	15	GLY	0	0.039	0.011	15.364	0.001	0.001	0.000	0.000	0.000	0.000
16	16	ARG	1	0.803	0.907	9.062	27.963	27.963	0.000	0.000	0.000	0.000
17	17	PRO	0	0.068	0.027	13.033	-0.428	-0.428	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.028	-0.007	8.294	-1.129	-1.129	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.054	-0.041	6.698	0.919	0.919	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.937	-0.957	6.132	-33.544	-33.544	0.000	0.000	0.000	0.000

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