FMO DATABASE

FMODB ID: XVR51

Calculation Name: 1L2Y-A-MD4-17400ps

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	-54479.477427
FMO2-HF: Nuclear repulsion	47040.564835
FMO2-HF: Total energy	-7438.912592
FMO2-MP2: Total energy	-7461.246377

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.
13.692	16.977	9.373	-4.438	-8.221	0.028

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 : 0.916 / q_NPA : 0.934

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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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	0.135	0.073	2.461	3.760	6.078	2.821	-1.739	-3.400	0.009
4	4	ILE	0	0.006	-0.002	2.000	-7.072	-6.852	6.540	-2.406	-4.355	0.019
5	5	GLN	0	-0.056	-0.034	3.770	2.275	3.022	0.012	-0.293	-0.466	0.000
6	6	TRP	0	-0.005	0.000	6.010	2.847	2.847	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.013	-0.024	6.255	2.317	2.317	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.943	7.076	37.218	37.218	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.954	-0.980	9.780	-21.512	-21.512	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.004	0.008	11.341	1.833	1.833	0.000	0.000	0.000	0.000
11	11	GLY	0	0.036	0.035	10.665	0.477	0.477	0.000	0.000	0.000	0.000
12	12	PRO	0	0.006	-0.024	11.642	0.414	0.414	0.000	0.000	0.000	0.000
13	13	SER	0	-0.007	0.012	14.196	0.449	0.449	0.000	0.000	0.000	0.000
14	14	SER	0	-0.048	-0.018	13.537	0.640	0.640	0.000	0.000	0.000	0.000
15	15	GLY	0	0.089	0.046	15.618	0.778	0.778	0.000	0.000	0.000	0.000
16	16	ARG	1	0.854	0.931	13.283	21.188	21.188	0.000	0.000	0.000	0.000
17	17	PRO	0	0.054	0.040	13.546	-0.588	-0.588	0.000	0.000	0.000	0.000
18	18	PRO	0	0.011	0.004	9.035	-0.972	-0.972	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.097	-0.053	5.865	0.740	0.740	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.911	-0.940	6.876	-31.100	-31.100	0.000	0.000	0.000	0.000

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