FMO DATABASE

FMODB ID: X6NVZ

Calculation Name: 1L2Y-A-MD4-76600ps

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	-55839.611266
FMO2-HF: Nuclear repulsion	48400.627092
FMO2-HF: Total energy	-7438.984174
FMO2-MP2: Total energy	-7461.34641

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.
-2.193	4.661	10.278	-6.324	-10.809	0.011

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 : 0.860 / q_NPA : 0.933

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	0.076	0.039	2.397	2.616	4.596	2.026	-1.267	-2.740	0.012
4	4	ILE	0	0.031	-0.003	2.111	-11.010	-9.127	6.710	-2.861	-5.732	0.021
5	5	GLN	0	-0.043	-0.050	2.459	-22.984	-20.177	1.543	-2.181	-2.169	-0.022
6	6	TRP	0	0.047	0.032	4.969	3.404	3.588	-0.001	-0.015	-0.168	0.000
7	7	LEU	0	-0.007	-0.009	5.895	2.110	2.110	0.000	0.000	0.000	0.000
8	8	LYS	1	0.885	0.954	5.448	46.822	46.822	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.849	-0.924	9.145	-26.810	-26.810	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.011	11.213	2.089	2.089	0.000	0.000	0.000	0.000
11	11	GLY	0	0.026	0.037	11.211	0.384	0.384	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.047	-0.014	12.074	0.089	0.089	0.000	0.000	0.000	0.000
13	13	SER	0	-0.046	-0.055	14.732	0.203	0.203	0.000	0.000	0.000	0.000
14	14	SER	0	-0.028	0.002	12.984	0.868	0.868	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.006	0.009	15.407	0.021	0.021	0.000	0.000	0.000	0.000
16	16	ARG	1	0.895	0.955	8.613	28.639	28.639	0.000	0.000	0.000	0.000
17	17	PRO	0	0.011	0.012	13.291	-0.411	-0.411	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.079	-0.052	8.264	-1.243	-1.243	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.007	0.022	6.072	0.943	0.943	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.952	-0.982	8.132	-27.923	-27.923	0.000	0.000	0.000	0.000

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