FMO DATABASE

FMODB ID: P53LZ

Calculation Name: 1L2Y-A-MD4-47700ps

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	-54913.017648
FMO2-HF: Nuclear repulsion	47473.973424
FMO2-HF: Total energy	-7439.044224
FMO2-MP2: Total energy	-7461.397618

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.
14.662	17.204	10.314	-4.662	-8.193	0.029

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 : 0.892 / 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

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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	0.071	0.047	2.401	4.363	7.274	2.031	-1.850	-3.092	0.008
4	4	ILE	0	0.035	-0.012	1.946	-8.054	-8.937	8.275	-2.588	-4.803	0.020
5	5	GLN	0	-0.042	-0.016	3.786	-4.916	-4.402	0.008	-0.224	-0.298	0.001
6	6	TRP	0	0.034	0.021	5.616	3.458	3.458	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.014	-0.004	6.634	2.516	2.516	0.000	0.000	0.000	0.000
8	8	LYS	1	0.901	0.939	5.973	41.128	41.128	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.819	-0.880	10.024	-26.603	-26.603	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.010	-0.014	11.626	1.743	1.743	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.013	-0.006	11.206	1.224	1.224	0.000	0.000	0.000	0.000
12	12	PRO	0	0.032	0.016	12.179	-0.113	-0.113	0.000	0.000	0.000	0.000
13	13	SER	0	-0.022	-0.002	15.280	0.719	0.719	0.000	0.000	0.000	0.000
14	14	SER	0	-0.079	-0.031	13.613	0.084	0.084	0.000	0.000	0.000	0.000
15	15	GLY	0	0.043	0.016	15.642	0.654	0.654	0.000	0.000	0.000	0.000
16	16	ARG	1	0.781	0.889	9.399	26.703	26.703	0.000	0.000	0.000	0.000
17	17	PRO	0	0.057	0.034	13.957	0.332	0.332	0.000	0.000	0.000	0.000
18	18	PRO	0	0.003	0.003	10.088	-1.211	-1.211	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.070	-0.050	5.560	-0.443	-0.443	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.947	7.652	-26.922	-26.922	0.000	0.000	0.000	0.000

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