FMO DATABASE

FMODB ID: PG621

Calculation Name: 1L2Y-A-MD4-77600ps

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	-55548.027473
FMO2-HF: Nuclear repulsion	48108.984104
FMO2-HF: Total energy	-7439.043369
FMO2-MP2: Total energy	-7461.368359

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.
-6.276	-0.638	2.602	-2.782	-5.458	0.015

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 : 0.858 / q_NPA : 0.917

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	0.084	0.025	2.650	7.411	10.965	1.206	-1.723	-3.037	0.004
4	4	ILE	0	0.020	0.014	2.362	-2.261	-0.197	1.395	-1.010	-2.449	0.011
5	5	GLN	0	0.000	-0.019	4.432	-1.603	-1.583	0.001	-0.049	0.028	0.000
6	6	TRP	0	-0.013	0.020	6.397	1.375	1.375	0.000	0.000	0.000	0.000
7	7	LEU	0	0.013	-0.013	5.554	1.969	1.969	0.000	0.000	0.000	0.000
8	8	LYS	1	0.927	0.977	8.454	20.658	20.658	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.847	-0.911	10.407	-20.131	-20.131	0.000	0.000	0.000	0.000
10	10	GLY	0	0.047	0.024	12.504	1.042	1.042	0.000	0.000	0.000	0.000
11	11	GLY	0	0.008	0.004	10.497	0.490	0.490	0.000	0.000	0.000	0.000
12	12	PRO	0	0.004	0.014	11.530	0.015	0.015	0.000	0.000	0.000	0.000
13	13	SER	0	-0.078	-0.046	14.470	1.016	1.016	0.000	0.000	0.000	0.000
14	14	SER	0	-0.020	-0.002	12.819	0.270	0.270	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.010	-0.027	14.858	0.333	0.333	0.000	0.000	0.000	0.000
16	16	ARG	1	0.806	0.902	9.495	23.563	23.563	0.000	0.000	0.000	0.000
17	17	PRO	0	0.050	0.035	13.746	-0.178	-0.178	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.001	-0.004	9.300	-0.726	-0.726	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.096	-0.051	5.417	0.093	0.093	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.912	-0.938	6.445	-39.612	-39.612	0.000	0.000	0.000	0.000

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