FMO DATABASE

FMODB ID: P53NZ

Calculation Name: 1L2Y-A-MD4-19600ps

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	-54445.469203
FMO2-HF: Nuclear repulsion	47006.538023
FMO2-HF: Total energy	-7438.93118
FMO2-MP2: Total energy	-7461.277788

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.
3.551	6.625	12.317	-5.772	-9.619	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 : 0.894 / q_NPA : 0.931

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	0.092	0.057	1.928	-5.468	-5.325	10.531	-4.251	-6.424	0.021
4	4	ILE	0	0.017	0.000	2.220	-1.838	0.513	1.786	-1.338	-2.798	-0.004
5	5	GLN	0	-0.031	-0.039	3.798	-1.992	-1.412	0.000	-0.183	-0.397	0.000
6	6	TRP	0	0.062	0.070	5.949	3.649	3.649	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.035	-0.032	6.409	2.944	2.944	0.000	0.000	0.000	0.000
8	8	LYS	1	0.855	0.912	6.695	34.289	34.289	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.924	-0.960	9.712	-25.734	-25.734	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.026	0.001	11.816	1.846	1.846	0.000	0.000	0.000	0.000
11	11	GLY	0	0.022	0.028	11.406	0.918	0.918	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.041	-0.042	12.331	0.741	0.741	0.000	0.000	0.000	0.000
13	13	SER	0	0.001	-0.010	14.381	0.396	0.396	0.000	0.000	0.000	0.000
14	14	SER	0	-0.027	0.010	13.228	0.281	0.281	0.000	0.000	0.000	0.000
15	15	GLY	0	0.010	0.023	15.515	0.556	0.556	0.000	0.000	0.000	0.000
16	16	ARG	1	0.913	0.953	11.764	20.831	20.831	0.000	0.000	0.000	0.000
17	17	PRO	0	0.081	0.030	12.976	-0.518	-0.518	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	-0.018	8.672	-1.082	-1.082	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.100	-0.044	5.222	0.728	0.728	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.911	-0.939	6.263	-26.996	-26.996	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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