FMO DATABASE

FMODB ID: P4JJN

Calculation Name: 1L2Y-A-MD4-98400ps

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	-55182.058223
FMO2-HF: Nuclear repulsion	47743.0013
FMO2-HF: Total energy	-7439.056923
FMO2-MP2: Total energy	-7461.400845

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.
22.312	25.747	0.146	-1.265	-2.317	-0.006

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 : 0.871 / q_NPA : 0.915

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

Sort

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	0.060	3.320	5.049	7.657	-0.004	-1.074	-1.531	-0.005
4	4	ILE	0	0.022	-0.012	2.966	5.590	6.417	0.150	-0.191	-0.786	-0.001
5	5	GLN	0	-0.004	0.021	5.086	4.050	4.050	0.000	0.000	0.000	0.000
6	6	TRP	0	0.039	0.030	6.918	4.609	4.609	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	0.016	8.087	3.159	3.159	0.000	0.000	0.000	0.000
8	8	LYS	1	0.901	0.929	8.033	34.733	34.733	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.839	-0.931	10.870	-25.741	-25.741	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	0.007	12.954	1.794	1.794	0.000	0.000	0.000	0.000
11	11	GLY	0	0.021	0.014	11.766	0.984	0.984	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.024	-0.011	12.710	0.184	0.184	0.000	0.000	0.000	0.000
13	13	SER	0	-0.023	-0.022	15.779	0.887	0.887	0.000	0.000	0.000	0.000
14	14	SER	0	-0.001	0.012	13.531	0.961	0.961	0.000	0.000	0.000	0.000
15	15	GLY	0	0.017	0.022	16.339	0.380	0.380	0.000	0.000	0.000	0.000
16	16	ARG	1	0.793	0.884	11.280	25.088	25.088	0.000	0.000	0.000	0.000
17	17	PRO	0	0.040	0.024	13.748	-0.133	-0.133	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.044	-0.050	10.378	-1.654	-1.654	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.089	-0.006	6.645	0.722	0.722	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.905	-0.958	7.312	-38.350	-38.350	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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