FMO DATABASE

FMODB ID: XN37Q

Calculation Name: 1L2Y-A-NMR6-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	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
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	-54783.214934
FMO2-HF: Nuclear repulsion	47343.713256
FMO2-HF: Total energy	-7439.501678
FMO2-MP2: Total energy	-7461.799213

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.
12.376	15.527	2.91	-2.285	-3.775	-0.011

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 : 0.883 / 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	0.099	0.038	2.931	6.672	10.169	0.097	-1.664	-1.930	-0.007
4	A	4	ILE	0	0.015	0.008	2.417	5.084	4.638	2.814	-0.618	-1.750	-0.004
5	A	5	GLN	0	0.027	0.009	5.329	5.302	5.402	-0.001	-0.003	-0.095	0.000
6	A	6	TRP	0	-0.012	-0.008	6.773	2.718	2.718	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.015	-0.008	7.339	3.098	3.098	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.882	0.950	9.373	26.093	26.093	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.933	-0.971	11.437	-19.608	-19.608	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.046	0.034	12.958	1.585	1.585	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.010	-0.001	11.645	0.672	0.672	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.016	-0.001	12.618	0.412	0.412	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.054	-0.013	15.446	0.759	0.759	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.040	-0.001	14.547	0.740	0.740	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.033	-0.011	16.938	-0.127	-0.127	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.897	0.956	13.266	21.247	21.247	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.038	0.022	13.836	-0.385	-0.385	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.012	0.005	9.075	-0.839	-0.839	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.094	-0.043	5.726	0.956	0.956	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.908	-0.955	6.078	-42.003	-42.003	0.000	0.000	0.000	0.000

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