FMO DATABASE

FMODB ID: P222R

Calculation Name: 1L2Y-A-MD4-14200ps

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	-55026.057172
FMO2-HF: Nuclear repulsion	47587.04835
FMO2-HF: Total energy	-7439.008822
FMO2-MP2: Total energy	-7461.381349

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.
33.115	36.28	0.071	-0.784	-2.451	-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 : 0.861 / q_NPA : 0.904

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	0.151	0.084	3.636	1.303	2.970	-0.020	-0.479	-1.167	-0.007
4	4	ILE	0	-0.001	0.009	2.821	2.127	3.094	0.092	-0.212	-0.848	-0.002
5	5	GLN	0	-0.058	-0.053	3.664	3.337	3.754	0.000	-0.088	-0.328	0.000
6	6	TRP	0	0.045	0.017	5.378	3.429	3.543	-0.001	-0.005	-0.108	0.000
7	7	LEU	0	-0.023	-0.018	7.609	3.490	3.490	0.000	0.000	0.000	0.000
8	8	LYS	1	0.928	0.975	7.696	34.125	34.125	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.811	-0.881	9.732	-27.169	-27.169	0.000	0.000	0.000	0.000
10	10	GLY	0	0.019	-0.004	11.768	1.916	1.916	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.013	-0.007	12.169	1.037	1.037	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.030	-0.023	13.112	0.240	0.240	0.000	0.000	0.000	0.000
13	13	SER	0	-0.031	-0.015	16.212	0.748	0.748	0.000	0.000	0.000	0.000
14	14	SER	0	-0.030	0.014	13.739	0.584	0.584	0.000	0.000	0.000	0.000
15	15	GLY	0	0.024	0.000	15.797	0.667	0.667	0.000	0.000	0.000	0.000
16	16	ARG	1	0.767	0.879	7.771	32.400	32.400	0.000	0.000	0.000	0.000
17	17	PRO	0	0.115	0.054	15.258	-0.496	-0.496	0.000	0.000	0.000	0.000
18	18	PRO	0	0.002	-0.003	12.838	-1.641	-1.641	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.090	-0.047	8.575	0.074	0.074	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.956	-0.948	10.759	-23.056	-23.056	0.000	0.000	0.000	0.000

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