FMO DATABASE

FMODB ID: XQ8LY

Calculation Name: 1L2Y-A-NMR5-Model29

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	-54163.088429
FMO2-HF: Nuclear repulsion	46723.719646
FMO2-HF: Total energy	-7439.368783
FMO2-MP2: Total energy	-7461.644741

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.
21.682	25.017	1.657	-1.889	-3.103	-0.011

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 : 0.901 / q_NPA : 0.921

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	0.108	0.035	3.138	6.744	9.734	0.014	-1.383	-1.621	-0.004
4	A	4	ILE	0	0.001	0.000	2.433	2.980	3.325	1.643	-0.506	-1.482	-0.007
5	A	5	GLN	0	-0.032	-0.014	5.626	3.269	3.269	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.006	-0.017	7.237	2.797	2.797	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.000	-0.017	7.444	2.779	2.779	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.867	0.937	9.686	28.335	28.335	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.936	-0.952	11.713	-18.365	-18.365	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.093	0.047	13.439	1.453	1.453	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.005	0.004	11.997	0.895	0.895	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.005	0.006	13.037	0.144	0.144	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.065	-0.022	15.687	0.945	0.945	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.042	0.004	14.369	0.486	0.486	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.039	-0.006	16.794	0.082	0.082	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.938	0.974	11.913	23.805	23.805	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.033	0.021	14.108	-0.625	-0.625	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.004	0.001	9.395	-1.120	-1.120	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.091	-0.045	5.961	0.788	0.788	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.929	-0.956	6.824	-33.710	-33.710	0.000	0.000	0.000	0.000

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