FMO DATABASE

FMODB ID: P43YN

Calculation Name: 1L2Y-A-MD4-25800ps

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	-55830.695298
FMO2-HF: Nuclear repulsion	48391.704061
FMO2-HF: Total energy	-7438.991237
FMO2-MP2: Total energy	-7461.395708

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.
25.444	31.021	5.651	-3.641	-7.588	0.023

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 : 0.915 / q_NPA : 0.946

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	0.129	0.087	2.473	0.942	3.795	1.460	-1.625	-2.688	0.007
4	4	ILE	0	0.031	-0.011	2.213	-6.472	-4.355	4.189	-1.814	-4.492	0.016
5	5	GLN	0	-0.047	-0.033	3.866	-1.962	-1.355	0.002	-0.202	-0.408	0.000
6	6	TRP	0	0.034	0.037	5.712	3.663	3.663	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.019	-0.008	6.138	2.140	2.140	0.000	0.000	0.000	0.000
8	8	LYS	1	0.894	0.948	5.633	44.655	44.655	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.823	-0.873	9.402	-21.992	-21.992	0.000	0.000	0.000	0.000
10	10	GLY	0	0.007	0.001	11.561	1.864	1.864	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.022	-0.024	11.245	0.916	0.916	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.026	-0.014	12.055	0.393	0.393	0.000	0.000	0.000	0.000
13	13	SER	0	0.009	0.011	15.591	1.037	1.037	0.000	0.000	0.000	0.000
14	14	SER	0	-0.042	-0.014	12.625	0.453	0.453	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.018	-0.003	14.788	0.674	0.674	0.000	0.000	0.000	0.000
16	16	ARG	1	0.857	0.907	9.224	26.649	26.649	0.000	0.000	0.000	0.000
17	17	PRO	0	0.035	0.017	13.795	-0.062	-0.062	0.000	0.000	0.000	0.000
18	18	PRO	0	0.025	0.008	9.882	-1.326	-1.326	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.099	-0.063	6.252	0.019	0.019	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.937	-0.946	7.768	-26.147	-26.147	0.000	0.000	0.000	0.000

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