FMO DATABASE

FMODB ID: P49RN

Calculation Name: 1L2Y-A-MD4-49800ps

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	-55217.824995
FMO2-HF: Nuclear repulsion	47778.813166
FMO2-HF: Total energy	-7439.011828
FMO2-MP2: Total energy	-7461.370416

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.
7.521	10.533	11.842	-5.455	-9.398	0.029

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 : 0.921 / q_NPA : 0.939

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	0.082	0.049	2.145	-0.070	2.674	4.463	-2.914	-4.293	0.011
4	4	ILE	0	0.022	0.000	1.983	-8.305	-8.648	7.368	-2.274	-4.751	0.017
5	5	GLN	0	-0.079	-0.045	3.963	-4.173	-3.562	0.011	-0.267	-0.354	0.001
6	6	TRP	0	-0.002	-0.008	5.559	4.067	4.067	0.000	0.000	0.000	0.000
7	7	LEU	0	0.059	0.036	6.036	2.868	2.868	0.000	0.000	0.000	0.000
8	8	LYS	1	0.881	0.928	7.154	33.874	33.874	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.743	-0.813	9.215	-27.319	-27.319	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.042	-0.015	11.369	1.882	1.882	0.000	0.000	0.000	0.000
11	11	GLY	0	0.027	0.013	10.663	1.055	1.055	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.069	-0.038	11.633	0.357	0.357	0.000	0.000	0.000	0.000
13	13	SER	0	-0.008	0.005	14.859	0.869	0.869	0.000	0.000	0.000	0.000
14	14	SER	0	-0.026	0.006	12.424	-0.069	-0.069	0.000	0.000	0.000	0.000
15	15	GLY	0	0.002	-0.021	14.610	0.650	0.650	0.000	0.000	0.000	0.000
16	16	ARG	1	0.799	0.887	9.621	26.569	26.569	0.000	0.000	0.000	0.000
17	17	PRO	0	0.052	0.027	13.874	-0.458	-0.458	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.031	-0.019	9.335	-0.880	-0.880	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.073	-0.036	6.346	0.761	0.761	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.905	-0.951	8.975	-24.157	-24.157	0.000	0.000	0.000	0.000

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