FMO DATABASE

FMODB ID: XV511

Calculation Name: 1L2Y-A-MD4-88000ps

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	-55675.987212
FMO2-HF: Nuclear repulsion	48236.938168
FMO2-HF: Total energy	-7439.049045
FMO2-MP2: Total energy	-7461.402803

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.
10.837	16.625	3.084	-2.955	-5.917	0.015

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 : 0.882 / q_NPA : 0.922

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	0.110	0.091	2.318	0.369	2.888	1.818	-1.635	-2.702	0.006
4	4	ILE	0	0.019	-0.002	2.488	-5.588	-2.726	1.266	-1.168	-2.960	0.009
5	5	GLN	0	-0.046	-0.035	4.143	0.153	0.560	0.000	-0.152	-0.255	0.000
6	6	TRP	0	0.006	-0.012	5.983	4.184	4.184	0.000	0.000	0.000	0.000
7	7	LEU	0	0.015	-0.003	7.089	2.614	2.614	0.000	0.000	0.000	0.000
8	8	LYS	1	0.920	0.971	7.391	35.069	35.069	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.793	-0.866	9.580	-26.587	-26.587	0.000	0.000	0.000	0.000
10	10	GLY	0	0.014	-0.001	11.900	1.815	1.815	0.000	0.000	0.000	0.000
11	11	GLY	0	0.043	0.021	10.625	1.107	1.107	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.058	-0.031	11.592	0.249	0.249	0.000	0.000	0.000	0.000
13	13	SER	0	-0.029	-0.007	14.540	0.919	0.919	0.000	0.000	0.000	0.000
14	14	SER	0	-0.065	-0.032	12.292	0.275	0.275	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.004	-0.001	14.680	-0.018	-0.018	0.000	0.000	0.000	0.000
16	16	ARG	1	0.838	0.920	8.784	28.237	28.237	0.000	0.000	0.000	0.000
17	17	PRO	0	0.026	0.003	13.005	-0.393	-0.393	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.057	-0.016	8.582	-1.203	-1.203	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.043	-0.033	6.128	0.241	0.241	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.928	-0.940	7.200	-30.606	-30.606	0.000	0.000	0.000	0.000

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