FMO DATABASE

FMODB ID: X637Z

Calculation Name: 1L2Y-A-NMR5-Model13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: NMR

Registration Date: 2018-02-27

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. 1.20180117

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	-54800.071658
FMO2-HF: Nuclear repulsion	47360.470996
FMO2-HF: Total energy	-7439.600661
FMO2-MP2: Total energy	-7461.887559

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(A:1:ASN)

Summations of interaction energy for fragment #1(A: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.
2.397	5.601	2.571	-2.253	-3.522	-0.01

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.923

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.	ChainChain species.	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	A	3	TYR	0	0.087	0.025	2.959	7.974	11.422	0.065	-1.684	-1.829	-0.006
4	A	4	ILE	0	0.016	0.011	2.355	5.210	4.919	2.507	-0.563	-1.653	-0.004
5	A	5	GLN	0	0.000	-0.007	5.382	0.184	0.231	-0.001	-0.006	-0.040	0.000
6	A	6	TRP	0	0.015	-0.003	6.924	2.507	2.507	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.019	-0.005	7.159	3.169	3.169	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.883	0.960	9.357	26.343	26.343	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.898	-0.953	11.447	-22.752	-22.752	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.033	0.059	12.980	1.541	1.541	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.026	11.547	0.900	0.900	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.017	-0.026	12.527	0.353	0.353	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.089	-0.039	15.289	1.090	1.090	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.015	-0.027	14.556	0.590	0.590	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.029	-0.003	16.591	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.889	0.938	12.523	22.734	22.734	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.039	0.030	13.782	-0.527	-0.527	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.004	0.000	10.011	-1.330	-1.330	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.078	-0.034	5.857	0.857	0.857	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.927	-0.961	5.812	-46.494	-46.494	0.000	0.000	0.000	0.000

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