FMO DATABASE

FMODB ID: P3JQL

Calculation Name: 1L2Y-A-MD4-95500ps

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	-55252.805025
FMO2-HF: Nuclear repulsion	47813.830241
FMO2-HF: Total energy	-7438.974783
FMO2-MP2: Total energy	-7461.320895

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.
28.359	32.252	10.957	-5.684	-9.168	0.032

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 : 0.898 / q_NPA : 0.947

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	0.090	0.064	2.223	-0.467	2.424	3.010	-2.502	-3.400	0.013
4	4	ILE	0	0.019	0.005	2.035	-7.945	-7.632	7.939	-2.916	-5.337	0.018
5	5	GLN	0	-0.114	-0.060	3.908	-3.149	-2.460	0.008	-0.266	-0.431	0.001
6	6	TRP	0	0.007	-0.005	5.555	4.299	4.299	0.000	0.000	0.000	0.000
7	7	LEU	0	0.034	0.010	6.184	2.411	2.411	0.000	0.000	0.000	0.000
8	8	LYS	1	0.861	0.944	4.821	51.458	51.458	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.784	-0.883	9.876	-26.309	-26.309	0.000	0.000	0.000	0.000
10	10	GLY	0	0.090	0.045	11.509	1.896	1.896	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.045	-0.020	10.607	1.142	1.142	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.015	0.014	11.580	0.360	0.360	0.000	0.000	0.000	0.000
13	13	SER	0	0.017	0.016	14.912	0.892	0.892	0.000	0.000	0.000	0.000
14	14	SER	0	-0.134	-0.080	12.776	0.419	0.419	0.000	0.000	0.000	0.000
15	15	GLY	0	0.026	0.004	14.964	0.191	0.191	0.000	0.000	0.000	0.000
16	16	ARG	1	0.845	0.928	9.245	25.397	25.397	0.000	0.000	0.000	0.000
17	17	PRO	0	0.036	0.026	13.412	-0.513	-0.513	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	-0.027	9.404	-1.179	-1.179	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.097	-0.032	6.396	0.652	0.652	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.895	-0.938	9.788	-21.196	-21.196	0.000	0.000	0.000	0.000

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