FMO DATABASE

FMODB ID: PLZL9

Calculation Name: 1L2Y-A-MD4-52900ps

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	-55200.835563
FMO2-HF: Nuclear repulsion	47761.872235
FMO2-HF: Total energy	-7438.963328
FMO2-MP2: Total energy	-7461.324944

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.
2.064	8.541	5.334	-3.819	-7.99	0.02

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 : 0.889 / q_NPA : 0.918

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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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	0.120	0.061	2.443	0.763	3.078	2.365	-1.650	-3.029	0.009
4	4	ILE	0	0.017	0.004	2.396	-5.899	-2.897	2.947	-1.563	-4.386	0.014
5	5	GLN	0	-0.044	-0.037	3.521	-4.423	-3.263	0.022	-0.606	-0.575	-0.003
6	6	TRP	0	-0.011	0.002	5.632	3.284	3.284	0.000	0.000	0.000	0.000
7	7	LEU	0	0.000	-0.011	6.798	2.969	2.969	0.000	0.000	0.000	0.000
8	8	LYS	1	0.896	0.966	7.782	30.163	30.163	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.865	-0.924	9.575	-24.706	-24.706	0.000	0.000	0.000	0.000
10	10	GLY	0	0.004	-0.004	11.685	1.873	1.873	0.000	0.000	0.000	0.000
11	11	GLY	0	0.007	0.015	10.336	0.814	0.814	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.038	-0.030	11.383	0.617	0.617	0.000	0.000	0.000	0.000
13	13	SER	0	0.013	0.016	14.224	0.803	0.803	0.000	0.000	0.000	0.000
14	14	SER	0	-0.057	-0.025	12.881	0.441	0.441	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	-0.004	15.186	0.643	0.643	0.000	0.000	0.000	0.000
16	16	ARG	1	0.860	0.932	9.293	26.417	26.417	0.000	0.000	0.000	0.000
17	17	PRO	0	0.050	0.015	13.205	-0.594	-0.594	0.000	0.000	0.000	0.000
18	18	PRO	0	0.020	0.020	9.152	-1.023	-1.023	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.110	-0.055	5.642	0.249	0.249	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.937	7.171	-30.327	-30.327	0.000	0.000	0.000	0.000

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