FMO DATABASE

FMODB ID: PG5L1

Calculation Name: 1L2Y-A-MD4-91900ps

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	-55774.81524
FMO2-HF: Nuclear repulsion	48335.720231
FMO2-HF: Total energy	-7439.095009
FMO2-MP2: Total energy	-7461.483836

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.
9.802	8.822	16.339	-6.698	-8.659	0.025

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 : 0.914 / q_NPA : 0.938

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	0.063	0.022	1.767	-3.881	-6.995	15.814	-6.125	-6.575	0.026
4	4	ILE	0	0.009	0.012	2.525	-1.521	0.310	0.527	-0.549	-1.808	-0.001
5	5	GLN	0	-0.040	-0.041	4.880	3.480	3.688	-0.001	-0.019	-0.187	0.000
6	6	TRP	0	0.000	0.024	6.497	2.904	2.904	0.000	0.000	0.000	0.000
7	7	LEU	0	0.001	-0.021	6.715	2.185	2.185	0.000	0.000	0.000	0.000
8	8	LYS	1	0.892	0.957	9.268	29.230	29.230	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.789	-0.885	11.085	-23.521	-23.521	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.002	-0.004	12.492	1.593	1.593	0.000	0.000	0.000	0.000
11	11	GLY	0	0.043	0.020	10.999	0.803	0.803	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.028	-0.012	12.042	0.197	0.197	0.000	0.000	0.000	0.000
13	13	SER	0	-0.024	-0.020	14.631	0.388	0.388	0.000	0.000	0.000	0.000
14	14	SER	0	-0.036	-0.004	12.743	0.661	0.661	0.000	0.000	0.000	0.000
15	15	GLY	0	0.010	0.009	14.869	0.334	0.334	0.000	0.000	0.000	0.000
16	16	ARG	1	0.808	0.881	8.810	24.292	24.292	0.000	0.000	0.000	0.000
17	17	PRO	0	0.045	0.054	12.352	-0.559	-0.559	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.013	-0.017	7.515	-0.775	-0.775	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.088	-0.026	4.540	0.675	0.770	-0.001	-0.005	-0.089	0.000
20	20	SER	-1	-0.932	-0.966	5.913	-26.683	-26.683	0.000	0.000	0.000	0.000

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