FMO DATABASE

FMODB ID: P85RY

Calculation Name: 1L2Y-A-MD4-75300ps

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	-55950.571283
FMO2-HF: Nuclear repulsion	48511.66794
FMO2-HF: Total energy	-7438.903343
FMO2-MP2: Total energy	-7461.282123

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.
33.82	39.91	8.512	-5.585	-9.016	0.017

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 : 0.896 / q_NPA : 0.929

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	0.088	0.070	2.005	-3.464	-0.489	5.707	-3.582	-5.099	0.017
4	4	ILE	0	0.004	-0.008	2.206	-3.168	-1.213	2.798	-1.518	-3.235	0.003
5	5	GLN	0	-0.048	-0.047	3.289	8.637	9.797	0.007	-0.485	-0.682	-0.003
6	6	TRP	0	0.083	0.061	6.118	3.343	3.343	0.000	0.000	0.000	0.000
7	7	LEU	0	0.018	0.005	7.342	2.358	2.358	0.000	0.000	0.000	0.000
8	8	LYS	1	0.913	0.922	5.501	48.106	48.106	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.794	-0.856	10.039	-27.035	-27.035	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.020	-0.007	12.041	2.119	2.119	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.012	-0.002	11.177	1.114	1.114	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.035	-0.009	12.205	0.090	0.090	0.000	0.000	0.000	0.000
13	13	SER	0	-0.024	-0.013	14.706	0.531	0.531	0.000	0.000	0.000	0.000
14	14	SER	0	-0.028	-0.013	13.067	0.626	0.626	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.043	-0.009	15.327	0.124	0.124	0.000	0.000	0.000	0.000
16	16	ARG	1	0.860	0.912	9.018	26.998	26.998	0.000	0.000	0.000	0.000
17	17	PRO	0	0.013	0.013	13.623	-0.331	-0.331	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.014	-0.017	9.618	-1.073	-1.073	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.089	-0.029	5.739	0.515	0.515	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.922	-0.958	7.524	-25.670	-25.670	0.000	0.000	0.000	0.000

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