FMO DATABASE

FMODB ID: X6N4Z

Calculation Name: 1L2Y-A-MD4-66400ps

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	-54939.599391
FMO2-HF: Nuclear repulsion	47500.577091
FMO2-HF: Total energy	-7439.0223
FMO2-MP2: Total energy	-7461.373518

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.
16.059	20.88	2.256	-2.375	-4.701	-0.005

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 : 0.874 / q_NPA : 0.912

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	0.094	0.050	3.611	2.134	4.806	-0.010	-1.035	-1.627	-0.003
4	4	ILE	0	0.054	0.022	2.104	-1.415	0.267	2.266	-1.172	-2.776	-0.002
5	5	GLN	0	-0.026	-0.002	3.993	-2.885	-2.418	0.000	-0.168	-0.298	0.000
6	6	TRP	0	0.054	0.040	5.887	4.114	4.114	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.017	-0.020	6.758	3.253	3.253	0.000	0.000	0.000	0.000
8	8	LYS	1	0.881	0.933	7.761	31.787	31.787	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.810	-0.897	9.535	-28.124	-28.124	0.000	0.000	0.000	0.000
10	10	GLY	0	0.014	0.017	11.754	1.973	1.973	0.000	0.000	0.000	0.000
11	11	GLY	0	0.005	-0.002	11.942	1.197	1.197	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.031	-0.034	12.794	0.542	0.542	0.000	0.000	0.000	0.000
13	13	SER	0	-0.050	-0.013	16.207	0.758	0.758	0.000	0.000	0.000	0.000
14	14	SER	0	-0.021	-0.011	14.067	0.412	0.412	0.000	0.000	0.000	0.000
15	15	GLY	0	0.016	0.014	16.202	0.203	0.203	0.000	0.000	0.000	0.000
16	16	ARG	1	0.817	0.902	9.438	27.611	27.611	0.000	0.000	0.000	0.000
17	17	PRO	0	0.060	0.034	15.236	-0.304	-0.304	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.032	-0.033	10.616	-1.274	-1.274	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.062	-0.028	6.913	0.267	0.267	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.939	-0.952	9.679	-24.190	-24.190	0.000	0.000	0.000	0.000

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