FMO DATABASE

FMODB ID: P8JQY

Calculation Name: 1L2Y-A-NMR5-Model4

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	-54440.969484
FMO2-HF: Nuclear repulsion	47001.56615
FMO2-HF: Total energy	-7439.403334
FMO2-MP2: Total energy	-7461.693483

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.
26.049	29.596	0.747	-1.646	-2.647	-0.007

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 : 0.890 / q_NPA : 0.930

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	0.094	0.049	3.327	6.336	8.392	-0.006	-0.865	-1.185	-0.002
4	A	4	ILE	0	-0.022	-0.002	2.456	5.028	6.344	0.754	-0.766	-1.304	-0.005
5	A	5	GLN	0	0.009	0.000	4.850	7.838	8.013	-0.001	-0.015	-0.158	0.000
6	A	6	TRP	0	-0.006	-0.004	6.991	3.053	3.053	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.032	0.001	7.828	3.315	3.315	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.857	0.932	8.809	29.387	29.387	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.911	-0.959	10.558	-19.654	-19.654	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.043	0.035	12.785	1.687	1.687	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.002	-0.010	12.253	0.831	0.831	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.055	-0.035	13.165	0.475	0.475	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.035	-0.015	16.351	0.797	0.797	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.026	0.025	12.917	1.057	1.057	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.027	0.002	16.050	0.094	0.094	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.942	0.964	11.961	24.173	24.173	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.024	0.026	14.437	-0.542	-0.542	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.006	0.007	10.436	-1.314	-1.314	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.094	-0.042	6.246	0.897	0.897	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.910	-0.957	7.380	-37.409	-37.409	0.000	0.000	0.000	0.000

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