FMO DATABASE

FMODB ID: XNNNQ

Calculation Name: 1L2Y-A-MD4-99700ps

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	-55232.612352
FMO2-HF: Nuclear repulsion	47793.625527
FMO2-HF: Total energy	-7438.986825
FMO2-MP2: Total energy	-7461.34225

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.
26.411	30.789	0.661	-1.671	-3.367	-0.01

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 : 0.879 / q_NPA : 0.917

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	0.080	0.056	3.672	5.472	7.294	-0.008	-0.747	-1.066	-0.003
4	4	ILE	0	0.024	0.005	2.397	2.687	3.982	0.633	-0.452	-1.476	-0.004
5	5	GLN	0	-0.064	-0.039	2.834	9.944	11.205	0.036	-0.472	-0.825	-0.003
6	6	TRP	0	0.111	0.063	5.807	3.882	3.882	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.018	0.012	6.989	3.149	3.149	0.000	0.000	0.000	0.000
8	8	LYS	1	0.873	0.919	6.990	34.446	34.446	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.863	-0.899	9.871	-25.868	-25.868	0.000	0.000	0.000	0.000
10	10	GLY	0	0.019	0.002	12.060	1.708	1.708	0.000	0.000	0.000	0.000
11	11	GLY	0	0.056	0.020	11.816	0.935	0.935	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.043	-0.001	12.612	0.598	0.598	0.000	0.000	0.000	0.000
13	13	SER	0	-0.019	-0.008	15.992	0.267	0.267	0.000	0.000	0.000	0.000
14	14	SER	0	-0.043	-0.037	14.467	0.782	0.782	0.000	0.000	0.000	0.000
15	15	GLY	0	0.007	0.017	16.541	0.594	0.594	0.000	0.000	0.000	0.000
16	16	ARG	1	0.871	0.919	11.298	24.339	24.339	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.003	0.000	15.614	-0.180	-0.180	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.022	-0.005	11.332	-1.250	-1.250	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.061	-0.046	7.804	0.692	0.692	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.948	-0.959	8.121	-35.786	-35.786	0.000	0.000	0.000	0.000

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