FMO DATABASE

FMODB ID: P59KZ

Calculation Name: 1L2Y-A-MD4-5400ps

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	-55689.26977
FMO2-HF: Nuclear repulsion	48250.176691
FMO2-HF: Total energy	-7439.093079
FMO2-MP2: Total energy	-7461.425218

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.
0.359	2.925	11.33	-5.171	-8.724	0.022

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 : 0.886 / q_NPA : 0.935

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

Sort

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	0.105	0.081	2.636	3.078	6.596	1.786	-1.991	-3.312	0.005
4	4	ILE	0	0.017	-0.010	1.930	-3.105	-4.861	9.526	-2.904	-4.866	0.016
5	5	GLN	0	-0.034	-0.007	3.859	4.652	5.456	0.018	-0.276	-0.546	0.001
6	6	TRP	0	0.038	0.018	5.611	3.654	3.654	0.000	0.000	0.000	0.000
7	7	LEU	0	0.011	0.000	6.703	2.509	2.509	0.000	0.000	0.000	0.000
8	8	LYS	1	0.906	0.971	8.265	25.684	25.684	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.854	-0.930	10.143	-22.412	-22.412	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	-0.001	12.062	1.615	1.615	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.001	-0.003	10.992	0.500	0.500	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.034	-0.017	11.907	0.372	0.372	0.000	0.000	0.000	0.000
13	13	SER	0	0.015	0.032	14.749	0.584	0.584	0.000	0.000	0.000	0.000
14	14	SER	0	-0.042	-0.029	13.549	0.413	0.413	0.000	0.000	0.000	0.000
15	15	GLY	0	0.056	0.009	15.647	0.396	0.396	0.000	0.000	0.000	0.000
16	16	ARG	1	0.778	0.868	9.722	27.092	27.092	0.000	0.000	0.000	0.000
17	17	PRO	0	0.009	0.021	13.680	-0.238	-0.238	0.000	0.000	0.000	0.000
18	18	PRO	0	0.019	0.006	9.276	-1.021	-1.021	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.050	6.412	0.298	0.298	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.948	-0.952	5.459	-43.712	-43.712	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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