FMO DATABASE

FMODB ID: PZY7N

Calculation Name: 1L2Y-A-MD4-22200ps

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	-55206.066205
FMO2-HF: Nuclear repulsion	47767.131063
FMO2-HF: Total energy	-7438.935142
FMO2-MP2: Total energy	-7461.261719

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.
8.414	13.762	9.284	-4.799	-9.834	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 : 0.891 / q_NPA : 0.927

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	0.127	0.077	2.577	0.558	4.261	1.718	-2.139	-3.283	0.007
4	4	ILE	0	-0.008	-0.008	2.175	-5.970	-4.756	7.544	-2.471	-6.287	0.020
5	5	GLN	0	-0.118	-0.062	3.975	0.965	1.396	0.022	-0.189	-0.264	0.001
6	6	TRP	0	0.037	0.010	6.112	3.289	3.289	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.009	-0.018	6.908	2.172	2.172	0.000	0.000	0.000	0.000
8	8	LYS	1	0.896	0.953	6.528	37.409	37.409	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.861	-0.904	10.086	-25.136	-25.136	0.000	0.000	0.000	0.000
10	10	GLY	0	0.009	0.001	11.705	1.431	1.431	0.000	0.000	0.000	0.000
11	11	GLY	0	0.015	-0.010	10.843	0.648	0.648	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.086	-0.030	11.391	0.545	0.545	0.000	0.000	0.000	0.000
13	13	SER	0	0.042	0.019	14.432	0.557	0.557	0.000	0.000	0.000	0.000
14	14	SER	0	-0.044	-0.001	12.511	0.953	0.953	0.000	0.000	0.000	0.000
15	15	GLY	0	0.020	0.004	15.087	0.449	0.449	0.000	0.000	0.000	0.000
16	16	ARG	1	0.910	0.954	10.734	24.294	24.294	0.000	0.000	0.000	0.000
17	17	PRO	0	0.049	0.032	12.664	-0.106	-0.106	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	-0.018	9.349	-1.570	-1.570	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.087	-0.030	5.525	0.046	0.046	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.917	-0.946	5.944	-32.120	-32.120	0.000	0.000	0.000	0.000

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