FMO DATABASE

FMODB ID: P225R

Calculation Name: 1L2Y-A-MD4-30400ps

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	-54826.262237
FMO2-HF: Nuclear repulsion	47387.233199
FMO2-HF: Total energy	-7439.029038
FMO2-MP2: Total energy	-7461.361887

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.
-28.144	-24.277	13.739	-7.623	-9.983	-0.012

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 : 0.869 / 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	0.062	0.058	2.503	3.058	5.355	2.542	-1.702	-3.137	0.017
4	4	ILE	0	0.029	-0.006	2.050	-6.330	-5.645	4.822	-1.933	-3.574	0.021
5	5	GLN	0	0.022	-0.018	1.923	-33.473	-32.588	6.375	-3.988	-3.272	-0.050
6	6	TRP	0	0.037	0.040	5.560	3.858	3.858	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.006	-0.017	6.629	3.351	3.351	0.000	0.000	0.000	0.000
8	8	LYS	1	0.870	0.944	8.260	29.122	29.122	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.784	-0.883	9.244	-29.399	-29.399	0.000	0.000	0.000	0.000
10	10	GLY	0	0.010	-0.014	11.566	2.014	2.014	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.019	0.003	10.805	1.154	1.154	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.043	-0.040	11.639	0.446	0.446	0.000	0.000	0.000	0.000
13	13	SER	0	-0.023	0.018	14.581	0.924	0.924	0.000	0.000	0.000	0.000
14	14	SER	0	-0.027	0.009	13.894	0.237	0.237	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	0.001	15.966	0.436	0.436	0.000	0.000	0.000	0.000
16	16	ARG	1	0.816	0.909	9.484	26.934	26.934	0.000	0.000	0.000	0.000
17	17	PRO	0	0.039	0.011	13.664	-0.493	-0.493	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.058	-0.044	9.472	-1.193	-1.193	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.039	-0.004	5.611	0.281	0.281	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.923	-0.947	7.777	-29.071	-29.071	0.000	0.000	0.000	0.000

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