FMO DATABASE

FMODB ID: XYY22

Calculation Name: 1L2Y-A-MD4-49600ps

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	-55013.597821
FMO2-HF: Nuclear repulsion	47574.559806
FMO2-HF: Total energy	-7439.038014
FMO2-MP2: Total energy	-7461.375204

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.
13.151	19.967	3.813	-3.566	-7.063	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 : 0.884 / 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	0.088	0.069	2.444	2.908	6.968	1.268	-2.109	-3.219	0.005
4	4	ILE	0	0.043	0.016	2.313	-5.320	-2.833	2.542	-1.354	-3.675	0.012
5	5	GLN	0	0.010	0.005	4.215	1.285	1.554	0.003	-0.103	-0.169	0.000
6	6	TRP	0	-0.004	0.005	5.916	2.848	2.848	0.000	0.000	0.000	0.000
7	7	LEU	0	0.002	-0.013	6.847	2.572	2.572	0.000	0.000	0.000	0.000
8	8	LYS	1	0.866	0.930	7.680	35.177	35.177	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.828	-0.909	9.986	-25.530	-25.530	0.000	0.000	0.000	0.000
10	10	GLY	0	0.002	0.013	11.632	1.695	1.695	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.012	-0.006	11.130	1.055	1.055	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.026	-0.026	12.050	0.277	0.277	0.000	0.000	0.000	0.000
13	13	SER	0	0.005	0.027	15.275	0.791	0.791	0.000	0.000	0.000	0.000
14	14	SER	0	-0.078	-0.027	13.458	0.355	0.355	0.000	0.000	0.000	0.000
15	15	GLY	0	0.056	0.031	15.411	0.452	0.452	0.000	0.000	0.000	0.000
16	16	ARG	1	0.795	0.877	10.228	25.120	25.120	0.000	0.000	0.000	0.000
17	17	PRO	0	0.084	0.049	14.087	-0.109	-0.109	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.008	-0.011	10.190	-1.166	-1.166	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.114	-0.064	7.200	0.186	0.186	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.914	-0.933	8.519	-29.445	-29.445	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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