FMO DATABASE

FMODB ID: PK3Z3

Calculation Name: 1L2Y-A-MD4-29900ps

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	-55008.835811
FMO2-HF: Nuclear repulsion	47569.937975
FMO2-HF: Total energy	-7438.897837
FMO2-MP2: Total energy	-7461.236984

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.
4.208	8.234	6.324	-3.519	-6.832	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 : 0.899 / q_NPA : 0.936

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	0.076	0.026	2.851	6.141	9.067	0.635	-1.355	-2.207	0.007
4	4	ILE	0	0.050	0.021	2.027	-4.822	-3.968	5.674	-2.057	-4.471	0.020
5	5	GLN	0	-0.021	-0.006	3.942	-1.591	-1.345	0.015	-0.107	-0.154	0.001
6	6	TRP	0	-0.023	-0.020	6.040	2.366	2.366	0.000	0.000	0.000	0.000
7	7	LEU	0	0.008	-0.006	6.267	2.561	2.561	0.000	0.000	0.000	0.000
8	8	LYS	1	0.905	0.955	8.213	22.869	22.869	0.000	0.000	0.000	0.000
9	9	ASP	-1	-1.008	-1.025	10.021	-20.344	-20.344	0.000	0.000	0.000	0.000
10	10	GLY	0	0.032	0.034	11.566	1.416	1.416	0.000	0.000	0.000	0.000
11	11	GLY	0	0.028	0.030	10.676	0.691	0.691	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.064	-0.052	11.703	0.342	0.342	0.000	0.000	0.000	0.000
13	13	SER	0	0.005	0.011	14.184	0.511	0.511	0.000	0.000	0.000	0.000
14	14	SER	0	-0.019	-0.012	13.686	0.371	0.371	0.000	0.000	0.000	0.000
15	15	GLY	0	0.045	0.041	15.627	0.115	0.115	0.000	0.000	0.000	0.000
16	16	ARG	1	0.926	0.963	9.478	26.783	26.783	0.000	0.000	0.000	0.000
17	17	PRO	0	0.090	0.055	13.685	-0.465	-0.465	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.030	-0.022	9.801	-1.094	-1.094	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.078	-0.035	6.440	0.045	0.045	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.937	-0.955	7.977	-31.687	-31.687	0.000	0.000	0.000	0.000

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