FMO DATABASE

FMODB ID: XV541

Calculation Name: 1L2Y-A-MD4-90000ps

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	-55815.404653
FMO2-HF: Nuclear repulsion	48376.314606
FMO2-HF: Total energy	-7439.090047
FMO2-MP2: Total energy	-7461.448776

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.
1.217	3.374	11.883	-6.149	-7.892	0.026

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 : 0.862 / q_NPA : 0.914

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	0.112	0.075	2.525	1.971	7.451	1.896	-3.192	-4.184	0.002
4	4	ILE	0	0.027	0.003	1.831	-2.124	-5.667	9.957	-2.956	-3.458	0.023
5	5	GLN	0	-0.088	-0.040	3.723	-1.311	-1.091	0.030	-0.001	-0.250	0.001
6	6	TRP	0	0.060	0.015	5.664	2.407	2.407	0.000	0.000	0.000	0.000
7	7	LEU	0	0.010	0.001	5.798	2.292	2.292	0.000	0.000	0.000	0.000
8	8	LYS	1	0.891	0.958	7.770	30.786	30.786	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.817	-0.883	9.424	-24.268	-24.268	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.002	0.004	11.454	1.383	1.383	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.046	-0.029	10.339	0.930	0.930	0.000	0.000	0.000	0.000
12	12	PRO	0	0.017	0.011	11.375	-0.052	-0.052	0.000	0.000	0.000	0.000
13	13	SER	0	0.008	-0.004	13.856	0.735	0.735	0.000	0.000	0.000	0.000
14	14	SER	0	-0.074	-0.021	12.511	0.625	0.625	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	0.004	14.730	0.221	0.221	0.000	0.000	0.000	0.000
16	16	ARG	1	0.854	0.924	9.496	25.333	25.333	0.000	0.000	0.000	0.000
17	17	PRO	0	0.041	0.016	12.897	-0.376	-0.376	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	0.001	7.615	-0.876	-0.876	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.088	-0.048	5.528	0.358	0.358	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.932	-0.959	6.807	-36.817	-36.817	0.000	0.000	0.000	0.000

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