FMO DATABASE

FMODB ID: PLZR9

Calculation Name: 1L2Y-A-MD4-68900ps

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	-55356.342714
FMO2-HF: Nuclear repulsion	47917.228133
FMO2-HF: Total energy	-7439.114581
FMO2-MP2: Total energy	-7461.433205

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.
4.56	5.466	11.9	-3.892	-8.911	0.038

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 : 0.899 / q_NPA : 0.924

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	0.082	0.031	2.235	3.412	4.733	4.273	-1.897	-3.696	0.018
4	4	ILE	0	0.015	0.018	2.049	-4.649	-5.367	7.612	-1.882	-5.011	0.019
5	5	GLN	0	-0.044	-0.053	3.992	2.314	2.617	0.015	-0.113	-0.204	0.001
6	6	TRP	0	0.025	0.052	5.951	2.573	2.573	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.007	-0.032	6.782	2.343	2.343	0.000	0.000	0.000	0.000
8	8	LYS	1	0.901	0.963	8.213	27.693	27.693	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.778	-0.886	10.012	-24.890	-24.890	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	0.014	11.788	1.313	1.313	0.000	0.000	0.000	0.000
11	11	GLY	0	0.025	0.002	10.774	1.075	1.075	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.022	-0.023	11.758	0.105	0.105	0.000	0.000	0.000	0.000
13	13	SER	0	-0.021	-0.008	15.276	0.936	0.936	0.000	0.000	0.000	0.000
14	14	SER	0	-0.096	-0.043	12.501	0.267	0.267	0.000	0.000	0.000	0.000
15	15	GLY	0	0.064	0.053	14.485	0.067	0.067	0.000	0.000	0.000	0.000
16	16	ARG	1	0.781	0.882	9.078	26.380	26.380	0.000	0.000	0.000	0.000
17	17	PRO	0	0.059	0.037	13.264	-0.321	-0.321	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.036	-0.031	9.512	-1.340	-1.340	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.047	-0.016	5.596	0.189	0.189	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.941	-0.961	6.835	-32.907	-32.907	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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