FMO DATABASE

FMODB ID: PK9M3

Calculation Name: 1L2Y-A-MD4-72000ps

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	-55706.689003
FMO2-HF: Nuclear repulsion	48267.616197
FMO2-HF: Total energy	-7439.072806
FMO2-MP2: Total energy	-7461.444787

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.
-4.334	0.854	8.683	-4.846	-9.025	0.025

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 : 0.892 / q_NPA : 0.925

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	0.141	0.104	2.223	-0.123	3.506	2.855	-2.647	-3.837	0.011
4	4	ILE	0	0.007	-0.009	2.113	-7.032	-5.849	5.824	-2.074	-4.934	0.014
5	5	GLN	0	-0.058	-0.034	4.149	-1.440	-1.184	0.005	-0.124	-0.137	0.000
6	6	TRP	0	0.039	0.014	5.774	3.156	3.156	0.000	0.000	0.000	0.000
7	7	LEU	0	0.023	0.037	6.912	2.756	2.756	0.000	0.000	0.000	0.000
8	8	LYS	1	0.849	0.944	8.331	29.821	29.821	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.798	-0.889	9.913	-24.465	-24.465	0.000	0.000	0.000	0.000
10	10	GLY	0	0.022	0.023	11.617	1.386	1.386	0.000	0.000	0.000	0.000
11	11	GLY	0	0.035	-0.011	11.273	1.138	1.138	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.026	-0.031	12.204	-0.130	-0.130	0.000	0.000	0.000	0.000
13	13	SER	0	-0.080	-0.029	15.400	0.117	0.117	0.000	0.000	0.000	0.000
14	14	SER	0	0.038	0.029	12.580	0.471	0.471	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.011	-0.008	14.736	0.197	0.197	0.000	0.000	0.000	0.000
16	16	ARG	1	0.799	0.867	9.139	25.805	25.805	0.000	0.000	0.000	0.000
17	17	PRO	0	0.026	0.022	13.153	-0.119	-0.119	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.004	-0.009	9.476	-1.279	-1.279	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.099	-0.048	5.500	0.203	0.203	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.915	-0.944	5.596	-34.796	-34.676	-0.001	-0.001	-0.117	0.000

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