FMO DATABASE

FMODB ID: PGQV1

Calculation Name: 1L2Y-A-NMR5-Model5

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: NMR

Registration Date: 2018-02-27

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. 1.20180117

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	-54781.905554
FMO2-HF: Nuclear repulsion	47342.424203
FMO2-HF: Total energy	-7439.481351
FMO2-MP2: Total energy	-7461.770034

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(A:1:ASN)

Summations of interaction energy for fragment #1(A: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.
13.907	17.346	2.565	-2.27	-3.733	-0.013

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.923

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.	ChainChain species.	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	A	3	TYR	0	0.100	0.039	2.866	6.974	10.499	0.104	-1.674	-1.955	-0.008
4	A	4	ILE	0	0.012	0.007	2.496	5.076	4.890	2.462	-0.593	-1.683	-0.005
5	A	5	GLN	0	0.028	0.010	5.318	5.214	5.314	-0.001	-0.003	-0.095	0.000
6	A	6	TRP	0	-0.010	-0.008	6.761	2.734	2.734	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.016	-0.008	7.368	3.107	3.107	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.882	0.950	9.355	26.101	26.101	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.931	-0.970	11.425	-19.616	-19.616	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.046	0.034	12.952	1.582	1.582	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.008	-0.001	11.642	0.683	0.683	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.015	0.002	12.613	0.405	0.405	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.056	-0.013	15.443	0.784	0.784	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.039	-0.004	14.571	0.716	0.716	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.035	-0.012	16.931	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.898	0.957	13.258	21.237	21.237	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.039	0.023	13.835	-0.377	-0.377	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.002	0.000	9.091	-0.836	-0.836	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.101	-0.045	5.721	1.054	1.054	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.892	-0.947	6.097	-40.800	-40.800	0.000	0.000	0.000	0.000

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