FMO DATABASE

FMODB ID: P727K

Calculation Name: 1L2Y-A-MD4-78800ps

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	-55589.196896
FMO2-HF: Nuclear repulsion	48150.147064
FMO2-HF: Total energy	-7439.049832
FMO2-MP2: Total energy	-7461.427738

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.
16.105	16.18	14.741	-4.849	-9.966	0.025

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 : 0.887 / 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	0.114	0.061	2.120	3.596	3.622	5.556	-2.046	-3.536	0.010
4	4	ILE	0	-0.017	-0.024	2.063	-6.620	-7.074	9.176	-2.592	-6.129	0.014
5	5	GLN	0	-0.038	-0.030	4.149	-2.956	-2.453	0.009	-0.211	-0.301	0.001
6	6	TRP	0	0.021	0.018	5.769	3.080	3.080	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.033	-0.040	6.102	2.233	2.233	0.000	0.000	0.000	0.000
8	8	LYS	1	0.916	0.951	6.628	37.681	37.681	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.774	-0.862	9.758	-26.436	-26.436	0.000	0.000	0.000	0.000
10	10	GLY	0	0.075	0.050	11.838	1.691	1.691	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.008	0.006	10.474	0.996	0.996	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.061	-0.041	11.515	0.300	0.300	0.000	0.000	0.000	0.000
13	13	SER	0	-0.045	-0.008	14.766	0.882	0.882	0.000	0.000	0.000	0.000
14	14	SER	0	-0.022	-0.024	12.548	0.021	0.021	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.009	-0.009	14.498	0.075	0.075	0.000	0.000	0.000	0.000
16	16	ARG	1	0.800	0.913	8.832	27.720	27.720	0.000	0.000	0.000	0.000
17	17	PRO	0	0.037	0.022	13.297	-0.407	-0.407	0.000	0.000	0.000	0.000
18	18	PRO	0	0.001	0.002	8.702	-0.961	-0.961	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.106	-0.052	5.594	0.849	0.849	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.897	-0.942	7.669	-25.639	-25.639	0.000	0.000	0.000	0.000

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