FMO DATABASE

FMODB ID: XYY72

Calculation Name: 1L2Y-A-MD4-29600ps

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	-54822.95423
FMO2-HF: Nuclear repulsion	47383.928916
FMO2-HF: Total energy	-7439.025314
FMO2-MP2: Total energy	-7461.33928

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.
4.016	8.89	4.757	-3.654	-5.976	0.02

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 : 0.906

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	0.111	0.070	2.516	3.573	6.864	1.312	-1.802	-2.801	0.009
4	4	ILE	0	0.022	0.007	2.140	-3.660	-2.246	3.435	-1.752	-3.097	0.011
5	5	GLN	0	-0.026	0.007	4.039	-4.726	-4.557	0.010	-0.100	-0.078	0.000
6	6	TRP	0	0.069	0.029	6.161	2.753	2.753	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.001	0.007	5.280	2.385	2.385	0.000	0.000	0.000	0.000
8	8	LYS	1	0.874	0.929	7.913	25.579	25.579	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.788	-0.893	9.948	-22.848	-22.848	0.000	0.000	0.000	0.000
10	10	GLY	0	0.011	-0.003	11.702	1.532	1.532	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.012	-0.006	10.541	0.803	0.803	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.027	-0.028	11.345	0.205	0.205	0.000	0.000	0.000	0.000
13	13	SER	0	-0.075	-0.018	14.554	0.574	0.574	0.000	0.000	0.000	0.000
14	14	SER	0	0.011	0.037	13.034	0.312	0.312	0.000	0.000	0.000	0.000
15	15	GLY	0	0.019	-0.002	15.112	0.425	0.425	0.000	0.000	0.000	0.000
16	16	ARG	1	0.798	0.894	10.368	25.313	25.313	0.000	0.000	0.000	0.000
17	17	PRO	0	0.044	0.023	13.668	0.046	0.046	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.039	-0.030	10.173	-1.926	-1.926	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.059	-0.016	6.471	0.111	0.111	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.942	-0.972	9.433	-26.435	-26.435	0.000	0.000	0.000	0.000

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