FMO DATABASE

FMODB ID: PGNL1

Calculation Name: 1L2Y-A-MD4-11000ps

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	-55553.766834
FMO2-HF: Nuclear repulsion	48114.759526
FMO2-HF: Total energy	-7439.007307
FMO2-MP2: Total energy	-7461.363193

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.
1.954	3.334	11.698	-4.677	-8.401	0.032

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 : 0.882 / q_NPA : 0.914

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	0.068	0.051	2.229	7.171	8.821	5.473	-2.711	-4.412	0.012
4	4	ILE	0	0.021	-0.012	2.003	-4.333	-5.126	6.213	-1.814	-3.605	0.020
5	5	GLN	0	-0.008	-0.015	4.042	5.319	5.842	0.012	-0.152	-0.384	0.000
6	6	TRP	0	0.023	0.013	5.865	1.316	1.316	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.014	-0.023	5.627	1.912	1.912	0.000	0.000	0.000	0.000
8	8	LYS	1	0.903	0.980	8.270	23.759	23.759	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.830	-0.927	9.901	-22.699	-22.699	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.025	12.000	1.239	1.239	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.001	-0.002	10.271	0.661	0.661	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.013	-0.020	11.289	0.185	0.185	0.000	0.000	0.000	0.000
13	13	SER	0	-0.023	0.018	14.360	0.669	0.669	0.000	0.000	0.000	0.000
14	14	SER	0	-0.063	-0.026	12.916	0.226	0.226	0.000	0.000	0.000	0.000
15	15	GLY	0	0.022	-0.002	15.397	0.400	0.400	0.000	0.000	0.000	0.000
16	16	ARG	1	0.815	0.916	8.559	25.741	25.741	0.000	0.000	0.000	0.000
17	17	PRO	0	0.021	0.016	13.340	-0.231	-0.231	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.002	-0.004	8.054	-0.620	-0.620	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.103	-0.056	5.754	0.600	0.600	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.899	-0.934	6.603	-39.361	-39.361	0.000	0.000	0.000	0.000

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