FMO DATABASE

FMODB ID: PLJN9

Calculation Name: 1L2Y-A-MD4-18700ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

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. 1.20171117

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	-55339.108763
FMO2-HF: Nuclear repulsion	47900.099655
FMO2-HF: Total energy	-7439.009108
FMO2-MP2: Total energy	-7461.37135

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(:1:ASN)

Summations of interaction energy for fragment #1(: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.
22.94	26.44	8.352	-4.144	-7.707	0.016

Interaction energy analysis for fragmet #1(:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.898 / q_NPA : 0.949

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.	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	3	TYR	0	0.098	0.060	2.691	2.928	5.741	0.892	-1.280	-2.425	0.002
4	4	ILE	0	0.035	0.027	2.041	-1.979	-2.254	7.392	-2.641	-4.475	0.014
5	5	GLN	0	0.004	-0.017	2.767	11.281	12.243	0.068	-0.223	-0.807	0.000
6	6	TRP	0	0.049	0.050	5.929	3.457	3.457	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.017	-0.033	5.487	2.922	2.922	0.000	0.000	0.000	0.000
8	8	LYS	1	0.851	0.921	6.125	37.717	37.717	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.939	-0.969	9.508	-24.247	-24.247	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.018	-0.012	11.432	1.927	1.927	0.000	0.000	0.000	0.000
11	11	GLY	0	0.030	0.026	10.100	0.861	0.861	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.080	-0.030	11.006	0.659	0.659	0.000	0.000	0.000	0.000
13	13	SER	0	0.014	0.006	14.207	1.020	1.020	0.000	0.000	0.000	0.000
14	14	SER	0	-0.038	-0.009	12.726	0.906	0.906	0.000	0.000	0.000	0.000
15	15	GLY	0	0.011	0.001	14.743	0.608	0.608	0.000	0.000	0.000	0.000
16	16	ARG	1	0.912	0.954	12.284	22.523	22.523	0.000	0.000	0.000	0.000
17	17	PRO	0	0.027	0.029	13.557	-0.846	-0.846	0.000	0.000	0.000	0.000
18	18	PRO	0	0.020	0.011	9.647	-1.144	-1.144	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.069	-0.035	6.262	0.960	0.960	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.940	-0.973	6.978	-36.613	-36.613	0.000	0.000	0.000	0.000

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