FMO DATABASE

FMODB ID: PGNQ1

Calculation Name: 1L2Y-A-MD4-13100ps

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	-54830.808171
FMO2-HF: Nuclear repulsion	47391.877941
FMO2-HF: Total energy	-7438.93023
FMO2-MP2: Total energy	-7461.252859

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.
37.121	44.688	1.258	-3.54	-5.285	-0.022

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 : 0.871 / q_NPA : 0.931

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	0.098	0.081	3.527	2.488	7.841	-0.051	-2.497	-2.805	-0.016
4	4	ILE	0	0.026	-0.023	2.398	0.839	2.068	1.276	-0.684	-1.821	-0.004
5	5	GLN	0	-0.008	-0.011	2.885	11.516	12.501	0.033	-0.359	-0.659	-0.002
6	6	TRP	0	0.007	0.001	6.617	2.792	2.792	0.000	0.000	0.000	0.000
7	7	LEU	0	0.004	0.023	6.869	2.957	2.957	0.000	0.000	0.000	0.000
8	8	LYS	1	0.883	0.935	6.209	39.399	39.399	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.894	-0.934	10.397	-24.567	-24.567	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.031	-0.014	12.616	1.707	1.707	0.000	0.000	0.000	0.000
11	11	GLY	0	0.023	0.015	12.090	0.889	0.889	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.053	-0.012	13.030	0.343	0.343	0.000	0.000	0.000	0.000
13	13	SER	0	0.024	0.011	16.256	0.404	0.404	0.000	0.000	0.000	0.000
14	14	SER	0	-0.074	-0.038	14.354	0.266	0.266	0.000	0.000	0.000	0.000
15	15	GLY	0	0.028	0.000	16.590	0.114	0.114	0.000	0.000	0.000	0.000
16	16	ARG	1	0.940	0.980	9.084	29.646	29.646	0.000	0.000	0.000	0.000
17	17	PRO	0	0.041	0.017	14.342	-0.508	-0.508	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.019	-0.006	10.407	-1.563	-1.563	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.074	-0.022	6.260	0.976	0.976	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.923	-0.959	8.600	-30.577	-30.577	0.000	0.000	0.000	0.000

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