FMO DATABASE

FMODB ID: XYZ32

Calculation Name: 1L2Y-A-MD4-83900ps

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	-55112.946366
FMO2-HF: Nuclear repulsion	47673.89555
FMO2-HF: Total energy	-7439.050816
FMO2-MP2: Total energy	-7461.368606

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.
22.95	27.738	0.131	-2.048	-2.869	-0.013

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 : 0.885 / q_NPA : 0.924

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

Sort

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	0.079	3.861	4.121	7.472	-0.024	-1.633	-1.693	-0.010
4	4	ILE	0	0.025	-0.001	3.037	2.026	2.697	0.146	-0.180	-0.637	-0.002
5	5	GLN	0	-0.038	-0.012	3.004	11.722	12.488	0.009	-0.235	-0.539	-0.001
6	6	TRP	0	0.020	0.014	7.094	3.349	3.349	0.000	0.000	0.000	0.000
7	7	LEU	0	0.007	0.007	7.853	2.688	2.688	0.000	0.000	0.000	0.000
8	8	LYS	1	0.884	0.942	9.381	27.482	27.482	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.786	-0.889	11.092	-24.895	-24.895	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.001	-0.001	13.053	1.798	1.798	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.040	-0.009	12.603	0.888	0.888	0.000	0.000	0.000	0.000
12	12	PRO	0	0.021	0.001	13.580	-0.006	-0.006	0.000	0.000	0.000	0.000
13	13	SER	0	-0.014	-0.009	16.494	0.153	0.153	0.000	0.000	0.000	0.000
14	14	SER	0	-0.034	-0.013	14.175	0.265	0.265	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.004	-0.004	16.123	0.448	0.448	0.000	0.000	0.000	0.000
16	16	ARG	1	0.815	0.922	9.019	28.828	28.828	0.000	0.000	0.000	0.000
17	17	PRO	0	0.015	-0.006	14.856	-0.357	-0.357	0.000	0.000	0.000	0.000
18	18	PRO	0	0.024	0.004	11.478	-1.278	-1.278	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.091	-0.030	6.968	0.611	0.611	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.935	-0.957	6.906	-34.893	-34.893	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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