FMO DATABASE

FMODB ID: XMMKZ

Calculation Name: 1L2Y-A-MD4-8300ps

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	-55098.402478
FMO2-HF: Nuclear repulsion	47659.378115
FMO2-HF: Total energy	-7439.024364
FMO2-MP2: Total energy	-7461.35194

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.
2.415	6.839	6.428	-3.587	-7.264	0.017

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 : 0.875 / q_NPA : 0.921

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	0.105	0.086	2.084	0.416	2.098	5.578	-2.764	-4.495	0.011
4	4	ILE	0	-0.015	-0.036	2.408	-3.896	-1.917	0.852	-0.619	-2.213	0.006
5	5	GLN	0	-0.002	-0.010	3.999	3.255	3.633	0.000	-0.122	-0.255	0.000
6	6	TRP	0	0.028	0.033	5.645	3.405	3.405	0.000	0.000	0.000	0.000
7	7	LEU	0	0.001	-0.008	6.983	2.982	2.982	0.000	0.000	0.000	0.000
8	8	LYS	1	0.907	0.964	8.006	28.089	28.089	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.868	-0.926	9.753	-21.867	-21.867	0.000	0.000	0.000	0.000
10	10	GLY	0	0.008	0.010	11.750	1.269	1.269	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.028	-0.011	10.959	1.019	1.019	0.000	0.000	0.000	0.000
12	12	PRO	0	0.014	0.001	11.778	0.764	0.764	0.000	0.000	0.000	0.000
13	13	SER	0	-0.044	-0.009	14.271	0.621	0.621	0.000	0.000	0.000	0.000
14	14	SER	0	-0.042	-0.033	13.554	0.476	0.476	0.000	0.000	0.000	0.000
15	15	GLY	0	0.030	0.027	16.003	0.100	0.100	0.000	0.000	0.000	0.000
16	16	ARG	1	0.836	0.918	9.134	26.682	26.682	0.000	0.000	0.000	0.000
17	17	PRO	0	0.049	0.022	12.329	-0.242	-0.242	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	-0.010	8.784	-1.497	-1.497	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.085	-0.048	4.855	0.330	0.374	-0.001	-0.003	-0.040	0.000
20	20	SER	-1	-0.915	-0.945	4.206	-39.491	-39.150	-0.001	-0.079	-0.261	0.000

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