FMO DATABASE

FMODB ID: XQ8RY

Calculation Name: 1L2Y-A-MD4-1700ps

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	-55452.633596
FMO2-HF: Nuclear repulsion	48013.640353
FMO2-HF: Total energy	-7438.993243
FMO2-MP2: Total energy	-7461.356033

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.
17.122	15.791	18.28	-7.445	-9.506	0.024

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 : 0.892 / q_NPA : 0.934

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	0.090	0.046	2.120	3.156	7.781	4.183	-3.549	-5.260	-0.001
4	4	ILE	0	0.054	0.024	1.783	1.157	-5.090	14.051	-3.994	-3.811	0.023
5	5	GLN	0	-0.053	-0.039	3.629	4.039	4.330	0.046	0.098	-0.435	0.002
6	6	TRP	0	0.054	0.036	5.913	2.091	2.091	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.038	-0.014	5.270	2.065	2.065	0.000	0.000	0.000	0.000
8	8	LYS	1	0.894	0.967	7.578	25.785	25.785	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.792	-0.886	9.541	-22.165	-22.165	0.000	0.000	0.000	0.000
10	10	GLY	0	0.002	-0.012	11.275	1.320	1.320	0.000	0.000	0.000	0.000
11	11	GLY	0	0.010	-0.007	10.249	0.797	0.797	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	0.004	11.020	0.179	0.179	0.000	0.000	0.000	0.000
13	13	SER	0	-0.032	-0.023	14.268	0.624	0.624	0.000	0.000	0.000	0.000
14	14	SER	0	-0.049	-0.036	12.452	0.262	0.262	0.000	0.000	0.000	0.000
15	15	GLY	0	0.024	0.014	14.557	0.170	0.170	0.000	0.000	0.000	0.000
16	16	ARG	1	0.821	0.912	8.854	26.098	26.098	0.000	0.000	0.000	0.000
17	17	PRO	0	0.033	0.016	12.486	-0.476	-0.476	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	0.004	7.254	-1.038	-1.038	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.096	-0.064	5.274	0.308	0.308	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.936	6.773	-27.250	-27.250	0.000	0.000	0.000	0.000

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