FMO DATABASE

FMODB ID: PLLR9

Calculation Name: 1L2Y-A-NMR6-Model1

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	-54743.264605
FMO2-HF: Nuclear repulsion	47303.713313
FMO2-HF: Total energy	-7439.551292
FMO2-MP2: Total energy	-7461.855773

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.
28.408	31.891	1.578	-1.781	-3.28	-0.008

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 : 0.888 / 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	0.118	0.051	3.556	5.120	6.786	-0.006	-0.651	-1.009	-0.001
4	A	4	ILE	0	-0.009	0.002	2.460	2.673	4.132	1.585	-1.033	-2.011	-0.007
5	A	5	GLN	0	0.006	-0.009	4.101	10.710	11.068	-0.001	-0.097	-0.260	0.000
6	A	6	TRP	0	0.016	0.013	6.038	3.837	3.837	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	-0.008	7.585	3.381	3.381	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.862	0.950	7.918	31.771	31.771	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.891	-0.945	9.954	-22.601	-22.601	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.016	0.038	12.387	1.917	1.917	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.013	0.001	12.314	1.046	1.046	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.028	-0.025	13.215	0.495	0.495	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.056	-0.016	16.457	1.195	1.195	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.001	-0.036	14.996	0.588	0.588	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.031	-0.001	17.050	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.918	0.960	12.703	20.984	20.984	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.048	0.035	15.047	-0.464	-0.464	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.009	-0.006	11.141	-1.223	-1.223	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.083	-0.037	7.331	0.792	0.792	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.918	-0.956	9.044	-31.705	-31.705	0.000	0.000	0.000	0.000

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