FMO DATABASE

FMODB ID: PGQR1

Calculation Name: 1L2Y-A-NMR5-Model22

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	-54912.053294
FMO2-HF: Nuclear repulsion	47472.576958
FMO2-HF: Total energy	-7439.476336
FMO2-MP2: Total energy	-7461.770308

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.
19.82	23.637	0.103	-1.56	-2.361	-0.003

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 : 0.922 / q_NPA : 0.937

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	0.060	0.036	2.809	6.887	9.867	0.039	-1.343	-1.676	-0.002
4	A	4	ILE	0	0.007	0.016	2.993	7.400	8.099	0.065	-0.200	-0.564	-0.001
5	A	5	GLN	0	0.005	-0.004	5.718	4.110	4.110	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.006	-0.007	7.323	2.817	2.817	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.022	-0.002	8.516	3.106	3.106	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.852	0.934	9.779	25.126	25.126	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.894	-0.950	11.673	-19.193	-19.193	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.038	0.035	13.588	1.617	1.617	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.007	0.000	12.061	0.885	0.885	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.029	-0.030	13.062	0.358	0.358	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.075	-0.023	15.893	1.260	1.260	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.026	0.011	14.674	0.181	0.181	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.034	-0.009	16.767	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.925	0.955	12.471	21.755	21.755	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.044	0.036	13.314	-0.337	-0.337	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.004	0.004	8.899	-0.994	-0.994	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.083	-0.041	5.068	0.307	0.307	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.909	-0.950	4.359	-35.463	-35.325	-0.001	-0.017	-0.121	0.000

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