FMO DATABASE

FMODB ID: XR888

Calculation Name: 1L2Y-A-MD4-98700ps

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	-55550.144381
FMO2-HF: Nuclear repulsion	48111.011773
FMO2-HF: Total energy	-7439.132608
FMO2-MP2: Total energy	-7461.483102

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.
26.383	30.714	0.851	-1.841	-3.341	-0.009

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 : 0.891 / q_NPA : 0.923

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	0.055	0.041	3.795	3.321	6.226	-0.026	-1.198	-1.680	-0.004
4	4	ILE	0	0.015	-0.002	2.355	3.778	5.031	0.878	-0.609	-1.523	-0.005
5	5	GLN	0	-0.045	-0.025	4.667	1.606	1.779	-0.001	-0.034	-0.138	0.000
6	6	TRP	0	0.058	0.038	6.565	3.498	3.498	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.003	-0.011	7.413	3.146	3.146	0.000	0.000	0.000	0.000
8	8	LYS	1	0.918	0.963	6.939	39.849	39.849	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.844	-0.900	10.781	-26.457	-26.457	0.000	0.000	0.000	0.000
10	10	GLY	0	0.035	0.022	12.923	1.461	1.461	0.000	0.000	0.000	0.000
11	11	GLY	0	0.048	0.017	12.044	0.930	0.930	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.016	-0.013	12.994	0.275	0.275	0.000	0.000	0.000	0.000
13	13	SER	0	-0.049	-0.011	16.072	0.624	0.624	0.000	0.000	0.000	0.000
14	14	SER	0	0.006	-0.006	14.254	0.541	0.541	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.018	-0.004	16.379	0.548	0.548	0.000	0.000	0.000	0.000
16	16	ARG	1	0.810	0.903	10.115	26.737	26.737	0.000	0.000	0.000	0.000
17	17	PRO	0	0.023	0.003	13.533	-0.018	-0.018	0.000	0.000	0.000	0.000
18	18	PRO	0	0.024	0.007	11.015	-1.717	-1.717	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.141	-0.067	6.601	-0.203	-0.203	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.893	-0.935	8.381	-31.536	-31.536	0.000	0.000	0.000	0.000

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