FMO DATABASE

FMODB ID: P9Y22

Calculation Name: 1L2Y-A-NMR6-Model37

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	-54650.973209
FMO2-HF: Nuclear repulsion	47211.651636
FMO2-HF: Total energy	-7439.321573
FMO2-MP2: Total energy	-7461.632525

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.
7.741	11.961	0.006	-1.747	-2.478	-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 : 0.869 / q_NPA : 0.913

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	0.047	0.033	2.996	8.086	11.506	0.002	-1.597	-1.825	-0.006
4	A	4	ILE	0	0.052	0.028	4.613	7.861	8.100	-0.001	-0.024	-0.214	0.000
5	A	5	GLN	0	-0.034	-0.036	5.637	0.923	0.923	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.005	-0.004	7.702	1.351	1.351	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.008	-0.017	8.619	2.620	2.620	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.873	0.940	9.791	28.724	28.724	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.943	-0.945	12.971	-17.858	-17.858	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.097	0.042	14.129	1.452	1.452	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.007	0.005	12.254	0.632	0.632	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.013	0.000	13.328	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.019	-0.003	15.424	0.708	0.708	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.014	-0.007	14.211	0.788	0.788	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.025	0.008	16.498	0.240	0.240	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.911	0.955	10.549	24.695	24.695	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.030	0.020	11.955	-0.668	-0.668	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.021	0.010	8.047	-0.958	-0.958	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.089	-0.050	4.127	-0.289	-0.110	-0.001	-0.022	-0.156	0.000
20	A	20	SER	-1	-0.909	-0.948	3.416	-50.587	-50.205	0.006	-0.104	-0.283	-0.001

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