FMO DATABASE

FMODB ID: XMM8Z

Calculation Name: 1L2Y-A-NMR5-Model16

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	-54585.527099
FMO2-HF: Nuclear repulsion	47146.1085
FMO2-HF: Total energy	-7439.4186
FMO2-MP2: Total energy	-7461.715682

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.
18.704	24.215	3.46	-3.391	-5.58	-0.039

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 : 0.845 / q_NPA : 0.925

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	0.104	0.049	3.878	4.935	6.347	-0.008	-0.510	-0.894	0.000
4	A	4	ILE	0	0.047	0.021	2.150	-0.403	1.202	2.204	-1.356	-2.453	-0.021
5	A	5	GLN	0	-0.036	-0.038	2.424	-8.365	-5.871	1.264	-1.525	-2.233	-0.018
6	A	6	TRP	0	0.014	0.009	5.613	4.024	4.024	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.023	0.001	7.622	3.465	3.465	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.869	0.932	7.432	37.242	37.242	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.947	-0.968	9.545	-21.784	-21.784	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.048	0.038	12.066	2.005	2.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.000	-0.003	12.277	1.103	1.103	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.017	0.002	13.220	0.522	0.522	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.019	-0.001	16.670	0.913	0.913	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.001	-0.019	14.311	0.480	0.480	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.033	-0.004	16.684	0.352	0.352	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.940	0.973	11.112	25.018	25.018	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.023	0.013	15.097	-0.777	-0.777	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.015	0.002	10.909	-1.116	-1.116	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.113	-0.053	7.277	0.720	0.720	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.896	-0.944	8.578	-29.630	-29.630	0.000	0.000	0.000	0.000

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