FMO DATABASE

FMODB ID: XQYJY

Calculation Name: 1L2Y-A-MD4-72100ps

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	-55722.587594
FMO2-HF: Nuclear repulsion	48283.531584
FMO2-HF: Total energy	-7439.05601
FMO2-MP2: Total energy	-7461.400673

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.
-7.022	-6.509	13.366	-5.932	-7.949	0.027

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 : 0.854 / q_NPA : 0.927

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	0.099	0.062	2.561	1.951	5.686	1.479	-1.988	-3.226	0.004
4	4	ILE	0	0.030	-0.014	1.808	-4.265	-7.972	11.866	-3.808	-4.352	0.022
5	5	GLN	0	-0.036	0.002	3.794	-6.555	-6.191	0.022	-0.134	-0.252	0.001
6	6	TRP	0	0.020	0.026	5.731	2.857	2.857	0.000	0.000	0.000	0.000
7	7	LEU	0	0.000	-0.014	5.883	2.149	2.149	0.000	0.000	0.000	0.000
8	8	LYS	1	0.911	0.965	7.710	29.163	29.163	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.873	-0.931	9.723	-24.188	-24.188	0.000	0.000	0.000	0.000
10	10	GLY	0	0.047	0.029	11.700	1.575	1.575	0.000	0.000	0.000	0.000
11	11	GLY	0	0.017	-0.007	10.863	1.138	1.138	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.029	-0.026	11.748	0.109	0.109	0.000	0.000	0.000	0.000
13	13	SER	0	-0.026	0.006	15.234	1.096	1.096	0.000	0.000	0.000	0.000
14	14	SER	0	-0.041	-0.018	12.544	0.230	0.230	0.000	0.000	0.000	0.000
15	15	GLY	0	0.050	0.019	14.638	0.045	0.045	0.000	0.000	0.000	0.000
16	16	ARG	1	0.767	0.887	9.715	25.395	25.395	0.000	0.000	0.000	0.000
17	17	PRO	0	0.063	0.029	13.346	-0.408	-0.408	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.035	-0.017	9.177	-0.855	-0.855	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.043	-0.003	6.094	0.487	0.487	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.953	-0.984	4.967	-36.946	-36.825	-0.001	-0.002	-0.119	0.000

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