FMO DATABASE

FMODB ID: PJMR9

Calculation Name: 1L2Y-A-NMR6-Model4

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	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
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	-54442.298774
FMO2-HF: Nuclear repulsion	47002.888729
FMO2-HF: Total energy	-7439.410046
FMO2-MP2: Total energy	-7461.709332

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.
25.479	28.997	0.797	-1.661	-2.653	-0.007

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 : 0.887 / q_NPA : 0.928

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	0.096	0.050	3.477	5.721	7.771	-0.007	-0.865	-1.178	-0.002
4	A	4	ILE	0	-0.020	0.000	2.436	5.018	6.310	0.805	-0.781	-1.316	-0.005
5	A	5	GLN	0	0.012	0.000	4.854	7.773	7.949	-0.001	-0.015	-0.159	0.000
6	A	6	TRP	0	-0.009	-0.004	6.995	3.095	3.095	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.029	-0.001	7.830	3.318	3.318	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.859	0.933	8.791	29.292	29.292	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.913	-0.959	10.562	-19.671	-19.671	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.067	0.051	12.786	1.636	1.636	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.003	-0.012	12.311	0.952	0.952	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.059	-0.037	13.215	0.479	0.479	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.094	-0.040	16.410	1.011	1.011	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.044	0.032	12.943	1.003	1.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.009	0.007	16.050	0.084	0.084	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.940	0.964	11.890	24.156	24.156	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.021	0.023	14.394	-0.539	-0.539	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.009	0.008	10.495	-1.278	-1.278	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.097	-0.043	6.354	0.807	0.807	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.906	-0.955	7.311	-37.378	-37.378	0.000	0.000	0.000	0.000

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