FMO DATABASE

FMODB ID: PZ2JN

Calculation Name: 1L2Y-A-MD4-1900ps

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	-55198.845199
FMO2-HF: Nuclear repulsion	47759.817786
FMO2-HF: Total energy	-7439.027412
FMO2-MP2: Total energy	-7461.351908

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.
5.418	9.588	7.468	-3.844	-7.794	0.029

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 : 0.880 / q_NPA : 0.919

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	0.032	0.018	2.419	3.980	5.937	2.737	-1.537	-3.156	0.012
4	4	ILE	0	-0.002	0.001	2.109	-6.901	-5.119	4.703	-2.127	-4.358	0.016
5	5	GLN	0	0.030	-0.005	3.968	2.368	2.799	0.028	-0.180	-0.280	0.001
6	6	TRP	0	0.044	0.031	6.055	1.602	1.602	0.000	0.000	0.000	0.000
7	7	LEU	0	0.006	-0.022	5.980	1.725	1.725	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.944	7.201	33.456	33.456	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.804	-0.881	10.295	-21.585	-21.585	0.000	0.000	0.000	0.000
10	10	GLY	0	0.006	0.001	12.042	1.311	1.311	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.017	0.004	10.720	0.843	0.843	0.000	0.000	0.000	0.000
12	12	PRO	0	0.011	0.002	11.762	-0.128	-0.128	0.000	0.000	0.000	0.000
13	13	SER	0	-0.065	-0.020	14.336	0.611	0.611	0.000	0.000	0.000	0.000
14	14	SER	0	0.038	-0.005	13.246	-0.051	-0.051	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.044	0.000	15.475	-0.060	-0.060	0.000	0.000	0.000	0.000
16	16	ARG	1	0.830	0.912	9.048	24.089	24.089	0.000	0.000	0.000	0.000
17	17	PRO	0	0.043	0.024	13.655	0.028	0.028	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.044	-0.026	9.192	-0.932	-0.932	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.027	-0.014	6.162	0.429	0.429	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.949	-0.961	6.993	-35.367	-35.367	0.000	0.000	0.000	0.000

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