FMO DATABASE

FMODB ID: PLL89

Calculation Name: 1L2Y-A-MD4-4500ps

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	-55137.896422
FMO2-HF: Nuclear repulsion	47698.899516
FMO2-HF: Total energy	-7438.996906
FMO2-MP2: Total energy	-7461.346564

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.
30.91	30.37	15.416	-5.336	-9.542	0.019

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 : 0.861 / q_NPA : 0.928

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	0.111	0.072	2.435	4.483	5.529	4.250	-1.763	-3.533	0.006
4	4	ILE	0	0.010	-0.003	1.859	-7.810	-9.798	11.143	-3.474	-5.681	0.011
5	5	GLN	0	0.005	-0.002	3.737	-0.975	-0.573	0.023	-0.099	-0.328	0.002
6	6	TRP	0	-0.034	-0.009	5.750	2.939	2.939	0.000	0.000	0.000	0.000
7	7	LEU	0	0.032	0.000	6.338	1.916	1.916	0.000	0.000	0.000	0.000
8	8	LYS	1	0.883	0.934	5.420	45.765	45.765	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.874	-0.927	9.126	-20.629	-20.629	0.000	0.000	0.000	0.000
10	10	GLY	0	0.030	0.019	11.131	1.819	1.819	0.000	0.000	0.000	0.000
11	11	GLY	0	0.007	0.010	10.305	0.516	0.516	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.020	0.002	11.279	0.567	0.567	0.000	0.000	0.000	0.000
13	13	SER	0	-0.015	-0.004	14.608	0.709	0.709	0.000	0.000	0.000	0.000
14	14	SER	0	-0.067	-0.044	12.658	0.506	0.506	0.000	0.000	0.000	0.000
15	15	GLY	0	0.028	0.009	14.695	0.709	0.709	0.000	0.000	0.000	0.000
16	16	ARG	1	0.897	0.952	8.776	26.232	26.232	0.000	0.000	0.000	0.000
17	17	PRO	0	0.007	0.009	13.238	-0.465	-0.465	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.044	-0.019	8.876	-0.917	-0.917	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.054	-0.036	5.956	0.927	0.927	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.933	-0.946	7.863	-25.382	-25.382	0.000	0.000	0.000	0.000

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