FMO DATABASE

FMODB ID: PZ2LN

Calculation Name: 1L2Y-A-NMR5-Model12

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	-55065.410761
FMO2-HF: Nuclear repulsion	47625.89751
FMO2-HF: Total energy	-7439.51325
FMO2-MP2: Total energy	-7461.812871

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.
-31.225	-25.459	2.613	-3.965	-4.414	-0.037

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 : 0.891 / q_NPA : 0.935

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	0.081	0.047	3.305	8.382	11.148	0.023	-1.257	-1.532	-0.003
4	A	4	ILE	0	0.031	0.009	4.904	6.309	6.309	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.013	-0.012	7.024	2.380	2.380	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.021	0.012	7.792	1.081	1.081	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.003	-0.018	8.952	2.971	2.971	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.895	0.951	11.144	25.307	25.307	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.916	-0.954	12.790	-22.520	-22.520	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.029	0.019	14.379	1.451	1.451	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.013	-0.008	11.945	0.613	0.613	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.017	-0.025	12.963	0.212	0.212	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.040	-0.006	15.000	1.192	1.192	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.034	0.022	14.279	1.349	1.349	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.021	0.011	16.796	0.129	0.129	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.885	0.944	12.596	22.584	22.584	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.051	0.032	11.571	-0.374	-0.374	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.007	0.006	7.367	-0.795	-0.795	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.047	-0.021	3.982	1.332	1.570	-0.001	-0.049	-0.188	0.000
20	A	20	SER	-1	-0.957	-0.976	2.377	-82.828	-80.066	2.591	-2.659	-2.694	-0.034

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