FMO DATABASE

FMODB ID: XQ8QY

Calculation Name: 1L2Y-A-MD4-3700ps

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	-54558.947303
FMO2-HF: Nuclear repulsion	47119.927454
FMO2-HF: Total energy	-7439.019849
FMO2-MP2: Total energy	-7461.379591

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.
8.293	8.18	14.162	-5.587	-8.46	0.02

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 : 0.877 / q_NPA : 0.937

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	0.085	0.045	2.703	4.163	6.820	1.521	-1.583	-2.594	0.004
4	4	ILE	0	-0.029	-0.038	1.796	-6.748	-10.022	12.591	-3.935	-5.382	0.014
5	5	GLN	0	-0.036	-0.017	3.660	-1.142	-0.638	0.050	-0.069	-0.484	0.002
6	6	TRP	0	0.038	0.021	5.444	3.846	3.846	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.010	-0.010	6.150	3.095	3.095	0.000	0.000	0.000	0.000
8	8	LYS	1	0.906	0.954	7.106	35.399	35.399	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.889	-0.949	9.257	-26.968	-26.968	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.022	0.006	11.377	1.846	1.846	0.000	0.000	0.000	0.000
11	11	GLY	0	0.047	0.052	10.677	1.098	1.098	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.063	-0.061	11.675	0.714	0.714	0.000	0.000	0.000	0.000
13	13	SER	0	0.035	0.031	14.272	1.093	1.093	0.000	0.000	0.000	0.000
14	14	SER	0	-0.110	-0.043	13.426	0.447	0.447	0.000	0.000	0.000	0.000
15	15	GLY	0	0.035	0.017	15.862	-0.123	-0.123	0.000	0.000	0.000	0.000
16	16	ARG	1	0.909	0.953	11.707	22.528	22.528	0.000	0.000	0.000	0.000
17	17	PRO	0	0.065	0.034	13.780	-0.550	-0.550	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.008	9.081	-0.821	-0.821	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.125	-0.059	5.951	0.550	0.550	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.907	-0.952	7.586	-30.134	-30.134	0.000	0.000	0.000	0.000

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