FMO DATABASE

FMODB ID: PG5N1

Calculation Name: 1L2Y-A-MD4-95900ps

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	-55520.111039
FMO2-HF: Nuclear repulsion	48081.022436
FMO2-HF: Total energy	-7439.088603
FMO2-MP2: Total energy	-7461.416657

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.
4.774	9.545	0.001	-1.971	-2.802	-0.01

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 : 0.916 / q_NPA : 0.939

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	0.088	0.059	3.151	5.152	8.974	-0.004	-1.689	-2.129	-0.009
4	4	ILE	0	0.019	0.012	3.990	6.701	7.017	0.000	-0.053	-0.263	0.000
5	5	GLN	0	0.050	0.006	4.810	10.934	10.934	0.000	0.000	0.000	0.000
6	6	TRP	0	0.064	0.058	7.660	2.216	2.216	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.021	-0.016	8.975	3.244	3.244	0.000	0.000	0.000	0.000
8	8	LYS	1	0.848	0.931	8.980	32.530	32.530	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.874	-0.928	11.830	-22.989	-22.989	0.000	0.000	0.000	0.000
10	10	GLY	0	0.008	-0.011	13.822	1.199	1.199	0.000	0.000	0.000	0.000
11	11	GLY	0	0.033	0.016	12.242	0.893	0.893	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.076	-0.044	13.313	0.357	0.357	0.000	0.000	0.000	0.000
13	13	SER	0	-0.039	-0.006	15.818	0.649	0.649	0.000	0.000	0.000	0.000
14	14	SER	0	-0.010	-0.009	13.995	0.636	0.636	0.000	0.000	0.000	0.000
15	15	GLY	0	0.003	0.003	15.974	0.252	0.252	0.000	0.000	0.000	0.000
16	16	ARG	1	0.874	0.945	11.546	24.233	24.233	0.000	0.000	0.000	0.000
17	17	PRO	0	0.053	0.022	12.297	-0.285	-0.285	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.055	-0.016	7.485	-0.599	-0.599	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.059	-0.022	5.815	1.065	1.065	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.916	-0.963	3.803	-61.414	-60.781	0.005	-0.229	-0.410	-0.001

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