FMO DATABASE

FMODB ID: P535Z

Calculation Name: 1L2Y-A-MD4-25700ps

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	-55167.450443
FMO2-HF: Nuclear repulsion	47728.468735
FMO2-HF: Total energy	-7438.981707
FMO2-MP2: Total energy	-7461.312622

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.
30.367	31.398	15.076	-6.464	-9.644	0.032

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 : 0.879 / q_NPA : 0.925

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	0.125	0.067	3.061	3.358	6.877	0.415	-1.654	-2.281	-0.001
4	4	ILE	0	0.016	0.016	1.867	-5.663	-8.881	14.605	-4.700	-6.687	0.031
5	5	GLN	0	-0.029	-0.044	3.591	0.198	0.836	0.057	-0.107	-0.588	0.002
6	6	TRP	0	0.034	0.020	5.491	2.755	2.755	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.066	-0.041	5.773	2.550	2.550	0.000	0.000	0.000	0.000
8	8	LYS	1	0.898	0.950	4.775	47.179	47.271	-0.001	-0.003	-0.088	0.000
9	9	ASP	-1	-0.844	-0.897	9.308	-24.141	-24.141	0.000	0.000	0.000	0.000
10	10	GLY	0	0.039	0.018	11.411	1.693	1.693	0.000	0.000	0.000	0.000
11	11	GLY	0	0.025	0.013	10.365	0.988	0.988	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.018	0.000	11.227	0.527	0.527	0.000	0.000	0.000	0.000
13	13	SER	0	0.004	0.010	14.305	0.901	0.901	0.000	0.000	0.000	0.000
14	14	SER	0	-0.095	-0.043	12.562	0.428	0.428	0.000	0.000	0.000	0.000
15	15	GLY	0	0.032	0.018	14.792	0.825	0.825	0.000	0.000	0.000	0.000
16	16	ARG	1	0.816	0.915	9.483	25.933	25.933	0.000	0.000	0.000	0.000
17	17	PRO	0	0.027	0.005	13.739	-0.450	-0.450	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.021	-0.003	9.958	-1.230	-1.230	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.059	7.635	0.815	0.815	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.902	-0.932	9.731	-26.299	-26.299	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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