FMO DATABASE

FMODB ID: P3Q5L

Calculation Name: 1L2Y-A-MD4-46900ps

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	-55117.894564
FMO2-HF: Nuclear repulsion	47678.969801
FMO2-HF: Total energy	-7438.924763
FMO2-MP2: Total energy	-7461.292921

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.
20.305	27.384	3.903	-3.741	-7.241	0.03

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 : 0.901 / q_NPA : 0.928

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

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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	0.098	0.050	2.519	4.147	7.063	2.182	-1.653	-3.445	0.011
4	4	ILE	0	-0.025	-0.030	2.614	-5.278	-1.492	1.722	-1.958	-3.551	0.019
5	5	GLN	0	-0.014	0.012	3.983	-1.121	-0.807	0.000	-0.127	-0.186	0.000
6	6	TRP	0	0.017	0.025	5.590	4.876	4.876	0.000	0.000	0.000	0.000
7	7	LEU	0	0.009	0.005	6.687	3.055	3.055	0.000	0.000	0.000	0.000
8	8	LYS	1	0.914	0.941	7.161	37.248	37.248	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.773	-0.861	9.247	-29.981	-29.981	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.002	-0.015	11.598	2.052	2.052	0.000	0.000	0.000	0.000
11	11	GLY	0	0.009	0.015	11.137	1.394	1.394	0.000	0.000	0.000	0.000
12	12	PRO	0	0.005	-0.021	12.232	-0.051	-0.051	0.000	0.000	0.000	0.000
13	13	SER	0	-0.051	-0.011	14.536	0.971	0.971	0.000	0.000	0.000	0.000
14	14	SER	0	-0.066	-0.009	12.813	0.539	0.539	0.000	0.000	0.000	0.000
15	15	GLY	0	0.037	0.019	15.517	0.466	0.466	0.000	0.000	0.000	0.000
16	16	ARG	1	0.759	0.858	8.601	30.215	30.215	0.000	0.000	0.000	0.000
17	17	PRO	0	0.063	0.047	12.168	0.355	0.355	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.020	-0.011	9.259	-2.075	-2.075	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.076	-0.050	4.592	-0.217	-0.154	-0.001	-0.003	-0.059	0.000
20	20	SER	-1	-0.932	-0.954	7.028	-26.290	-26.290	0.000	0.000	0.000	0.000

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