FMO DATABASE

FMODB ID: P59QZ

Calculation Name: 1L2Y-A-NMR6-Model28

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	-54460.133011
FMO2-HF: Nuclear repulsion	47020.643213
FMO2-HF: Total energy	-7439.489798
FMO2-MP2: Total energy	-7461.770413

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.
-33.193	-26.503	0.149	-3.407	-3.43	-0.021

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 : 0.922 / q_NPA : 0.950

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	0.049	0.033	3.326	8.833	11.637	0.023	-1.313	-1.513	0.000
4	A	4	ILE	0	0.042	0.019	4.816	5.436	5.673	-0.001	-0.012	-0.223	0.000
5	A	5	GLN	0	-0.035	-0.031	6.733	2.512	2.512	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.011	0.007	7.733	0.817	0.817	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	-0.005	9.123	2.317	2.317	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.891	0.958	10.595	24.218	24.218	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.885	-0.929	13.073	-18.935	-18.935	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.021	0.042	14.603	0.941	0.941	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.007	11.878	0.592	0.592	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.057	-0.038	12.830	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.043	-0.015	15.147	1.050	1.050	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.027	-0.037	14.101	0.400	0.400	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.017	0.001	16.216	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.942	0.974	11.268	26.615	26.615	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.024	0.016	11.295	-0.403	-0.403	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.014	0.011	7.399	-0.951	-0.951	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.078	-0.031	3.925	0.945	1.209	-0.001	-0.056	-0.207	0.000
20	A	20	SER	-1	-0.923	-0.965	2.936	-87.651	-84.266	0.128	-2.026	-1.487	-0.021

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