FMO DATABASE

FMODB ID: P392L

Calculation Name: 1L2Y-A-MD4-89400ps

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	-55303.289918
FMO2-HF: Nuclear repulsion	47864.207433
FMO2-HF: Total energy	-7439.082485
FMO2-MP2: Total energy	-7461.429421

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.
-1.003	6.077	7.037	-5.11	-9.005	0.004

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 : 0.851 / q_NPA : 0.917

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	0.108	0.056	2.554	2.903	5.241	2.053	-1.410	-2.981	0.012
4	4	ILE	0	0.002	-0.010	2.201	-4.302	-2.062	3.578	-1.847	-3.970	0.010
5	5	GLN	0	-0.001	-0.008	2.592	-13.963	-11.698	1.407	-1.841	-1.831	-0.018
6	6	TRP	0	0.002	0.006	5.138	4.387	4.624	-0.001	-0.012	-0.223	0.000
7	7	LEU	0	0.032	-0.007	6.039	2.318	2.318	0.000	0.000	0.000	0.000
8	8	LYS	1	0.907	0.971	6.892	31.678	31.678	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.865	-0.915	9.081	-26.443	-26.443	0.000	0.000	0.000	0.000
10	10	GLY	0	0.076	0.039	11.567	1.881	1.881	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	-0.003	10.589	1.247	1.247	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.035	-0.017	11.492	0.076	0.076	0.000	0.000	0.000	0.000
13	13	SER	0	-0.035	-0.014	14.435	0.859	0.859	0.000	0.000	0.000	0.000
14	14	SER	0	-0.039	-0.016	12.824	0.449	0.449	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.014	-0.010	15.061	0.167	0.167	0.000	0.000	0.000	0.000
16	16	ARG	1	0.829	0.922	9.907	26.327	26.327	0.000	0.000	0.000	0.000
17	17	PRO	0	0.025	0.002	13.763	-0.031	-0.031	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.024	-0.021	9.816	-1.275	-1.275	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.091	-0.030	6.193	0.804	0.804	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.944	8.406	-28.085	-28.085	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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