FMO DATABASE

FMODB ID: PGN71

Calculation Name: 1L2Y-A-MD4-29300ps

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	-55707.358308
FMO2-HF: Nuclear repulsion	48268.384424
FMO2-HF: Total energy	-7438.973884
FMO2-MP2: Total energy	-7461.319409

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.
20.479	19.644	18.01	-6.995	-10.182	0.024

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 : 0.866 / q_NPA : 0.929

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	0.107	0.068	2.246	0.887	3.591	3.705	-2.558	-3.852	0.008
4	4	ILE	0	0.030	0.000	1.821	-5.992	-10.219	14.279	-4.176	-5.876	0.014
5	5	GLN	0	-0.064	-0.029	3.784	1.047	1.735	0.026	-0.261	-0.454	0.002
6	6	TRP	0	0.079	0.047	5.725	3.105	3.105	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.012	-0.045	5.962	2.555	2.555	0.000	0.000	0.000	0.000
8	8	LYS	1	0.922	0.967	7.275	33.545	33.545	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.867	-0.929	9.295	-28.974	-28.974	0.000	0.000	0.000	0.000
10	10	GLY	0	0.007	-0.005	11.154	1.843	1.843	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.027	0.010	10.440	1.088	1.088	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.046	-0.037	11.433	0.073	0.073	0.000	0.000	0.000	0.000
13	13	SER	0	0.036	0.034	14.293	0.648	0.648	0.000	0.000	0.000	0.000
14	14	SER	0	-0.047	-0.012	12.612	0.247	0.247	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.015	0.003	14.618	0.671	0.671	0.000	0.000	0.000	0.000
16	16	ARG	1	0.822	0.905	8.852	30.997	30.997	0.000	0.000	0.000	0.000
17	17	PRO	0	0.048	0.026	12.912	0.406	0.406	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.005	0.002	10.908	-1.911	-1.911	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.080	-0.062	6.923	-0.078	-0.078	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.918	-0.941	10.049	-19.678	-19.678	0.000	0.000	0.000	0.000

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