FMO DATABASE

FMODB ID: PK3G3

Calculation Name: 1L2Y-A-MD4-17800ps

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	-54853.70872
FMO2-HF: Nuclear repulsion	47414.792753
FMO2-HF: Total energy	-7438.915968
FMO2-MP2: Total energy	-7461.297042

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.
18.444	27.005	3.073	-4.211	-7.424	0.014

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 : 0.881 / 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

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	0.097	0.069	2.467	0.164	4.903	1.907	-2.555	-4.091	0.000
4	4	ILE	0	0.027	0.011	2.613	-3.493	-0.334	1.159	-1.458	-2.860	0.014
5	5	GLN	0	-0.031	-0.032	3.306	7.182	7.845	0.007	-0.198	-0.473	0.000
6	6	TRP	0	0.081	0.049	5.799	3.986	3.986	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.009	-0.014	6.721	2.906	2.906	0.000	0.000	0.000	0.000
8	8	LYS	1	0.890	0.951	6.343	33.946	33.946	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.833	-0.869	9.950	-20.390	-20.390	0.000	0.000	0.000	0.000
10	10	GLY	0	0.033	0.022	12.211	1.652	1.652	0.000	0.000	0.000	0.000
11	11	GLY	0	0.001	0.012	11.390	0.804	0.804	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.052	-0.049	12.427	0.116	0.116	0.000	0.000	0.000	0.000
13	13	SER	0	0.004	0.027	15.030	0.451	0.451	0.000	0.000	0.000	0.000
14	14	SER	0	-0.068	-0.063	13.265	0.221	0.221	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.028	-0.001	15.413	0.656	0.656	0.000	0.000	0.000	0.000
16	16	ARG	1	0.832	0.906	11.949	21.699	21.699	0.000	0.000	0.000	0.000
17	17	PRO	0	0.081	0.013	13.631	-0.240	-0.240	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.047	0.000	8.929	-1.384	-1.384	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.108	-0.050	5.251	0.660	0.660	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.894	-0.945	5.724	-30.492	-30.492	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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