FMO DATABASE

FMODB ID: PZYLN

Calculation Name: 1L2Y-A-MD4-24200ps

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	-53912.903699
FMO2-HF: Nuclear repulsion	46473.932344
FMO2-HF: Total energy	-7438.971355
FMO2-MP2: Total energy	-7461.296805

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.
4.826	8.586	7.245	-4.095	-6.909	0.016

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 : 0.890 / q_NPA : 0.935

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	0.073	0.044	2.877	3.966	7.953	0.967	-1.912	-3.042	-0.002
4	4	ILE	0	0.024	-0.001	1.988	-1.392	-1.901	6.263	-2.139	-3.614	0.017
5	5	GLN	0	-0.068	-0.038	3.848	0.470	0.752	0.015	-0.044	-0.253	0.001
6	6	TRP	0	0.042	0.022	5.789	2.857	2.857	0.000	0.000	0.000	0.000
7	7	LEU	0	0.007	0.015	6.698	2.632	2.632	0.000	0.000	0.000	0.000
8	8	LYS	1	0.899	0.955	8.092	26.383	26.383	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.904	-0.955	9.866	-23.411	-23.411	0.000	0.000	0.000	0.000
10	10	GLY	0	0.014	-0.001	11.464	1.710	1.710	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.060	-0.016	10.896	0.748	0.748	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.017	-0.029	11.819	0.174	0.174	0.000	0.000	0.000	0.000
13	13	SER	0	-0.050	-0.017	14.768	0.638	0.638	0.000	0.000	0.000	0.000
14	14	SER	0	0.009	0.016	13.788	0.968	0.968	0.000	0.000	0.000	0.000
15	15	GLY	0	0.053	0.038	16.478	0.150	0.150	0.000	0.000	0.000	0.000
16	16	ARG	1	0.910	0.940	13.790	17.492	17.492	0.000	0.000	0.000	0.000
17	17	PRO	0	0.012	0.012	13.727	0.002	0.002	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.022	-0.008	11.181	-1.606	-1.606	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.075	-0.048	6.955	0.458	0.458	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.898	-0.930	8.503	-27.413	-27.413	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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