FMO DATABASE

FMODB ID: X6YNZ

Calculation Name: 1L2Y-A-MD4-96900ps

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	-55772.177613
FMO2-HF: Nuclear repulsion	48333.189696
FMO2-HF: Total energy	-7438.987917
FMO2-MP2: Total energy	-7461.348461

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.
15.206	19.334	0.74	-1.748	-3.12	-0.008

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 : 0.880 / 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	0.056	0.040	2.768	5.888	8.052	0.189	-0.790	-1.564	-0.003
4	4	ILE	0	-0.002	-0.026	2.440	6.235	8.089	0.552	-0.923	-1.483	-0.005
5	5	GLN	0	0.052	0.017	4.531	-2.162	-2.052	-0.001	-0.035	-0.073	0.000
6	6	TRP	0	-0.014	0.000	7.419	3.527	3.527	0.000	0.000	0.000	0.000
7	7	LEU	0	0.014	-0.012	6.563	3.110	3.110	0.000	0.000	0.000	0.000
8	8	LYS	1	0.864	0.931	7.539	34.625	34.625	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.806	-0.889	11.036	-23.833	-23.833	0.000	0.000	0.000	0.000
10	10	GLY	0	0.003	0.005	12.687	1.913	1.913	0.000	0.000	0.000	0.000
11	11	GLY	0	0.003	0.021	11.694	0.105	0.105	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.049	-0.050	12.713	0.380	0.380	0.000	0.000	0.000	0.000
13	13	SER	0	-0.036	0.002	14.993	0.463	0.463	0.000	0.000	0.000	0.000
14	14	SER	0	0.034	0.020	13.252	0.721	0.721	0.000	0.000	0.000	0.000
15	15	GLY	0	0.013	0.001	15.671	0.308	0.308	0.000	0.000	0.000	0.000
16	16	ARG	1	0.794	0.907	10.059	26.111	26.111	0.000	0.000	0.000	0.000
17	17	PRO	0	0.073	0.047	13.375	-0.082	-0.082	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.078	-0.045	9.240	-1.300	-1.300	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.033	-0.031	5.808	0.238	0.238	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.934	-0.944	6.430	-41.041	-41.041	0.000	0.000	0.000	0.000

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