FMO DATABASE

FMODB ID: X634Z

Calculation Name: 1L2Y-A-NMR5-Model31

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	-54242.332714
FMO2-HF: Nuclear repulsion	46802.867411
FMO2-HF: Total energy	-7439.465303
FMO2-MP2: Total energy	-7461.738771

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.
0.344	4.395	0.035	-1.686	-2.4	-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 : 0.911 / q_NPA : 0.938

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	0.064	0.032	2.956	8.099	11.726	0.037	-1.629	-2.035	-0.003
4	A	4	ILE	0	0.020	0.020	4.443	6.965	7.211	-0.001	-0.046	-0.199	0.000
5	A	5	GLN	0	0.001	-0.008	6.274	0.082	0.082	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.033	0.011	7.669	1.692	1.692	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	-0.009	8.616	2.732	2.732	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.884	0.940	10.721	23.882	23.882	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.924	-0.947	12.670	-21.395	-21.395	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.024	13.976	1.479	1.479	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.016	0.026	12.042	0.881	0.881	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.023	-0.023	13.016	0.477	0.477	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.092	-0.060	15.504	0.989	0.989	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.035	0.018	14.728	0.300	0.300	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.020	0.004	16.840	0.098	0.098	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.932	0.961	11.198	21.365	21.365	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.037	0.027	12.160	-0.466	-0.466	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.008	0.005	8.772	-1.028	-1.028	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.075	-0.030	4.583	0.418	0.596	-0.001	-0.011	-0.166	0.000
20	A	20	SER	-1	-0.930	-0.965	5.463	-46.226	-46.226	0.000	0.000	0.000	0.000

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