FMO DATABASE

FMODB ID: PGNV1

Calculation Name: 1L2Y-A-MD4-27300ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

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. 1.20171117

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	-55359.823514
FMO2-HF: Nuclear repulsion	47920.90549
FMO2-HF: Total energy	-7438.918024
FMO2-MP2: Total energy	-7461.255195

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(:1:ASN)

Summations of interaction energy for fragment #1(: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.
26.152	28.365	9.374	-4.132	-7.456	0.03

Interaction energy analysis for fragmet #1(:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.916

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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X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	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	3	TYR	0	0.072	0.043	1.983	1.427	1.027	6.753	-2.690	-3.663	0.016
4	4	ILE	0	0.052	0.020	2.352	-7.047	-4.967	2.619	-1.230	-3.469	0.014
5	5	GLN	0	-0.029	0.005	4.114	3.667	4.200	0.002	-0.212	-0.324	0.000
6	6	TRP	0	0.077	0.053	5.702	3.433	3.433	0.000	0.000	0.000	0.000
7	7	LEU	0	0.008	-0.002	6.436	2.273	2.273	0.000	0.000	0.000	0.000
8	8	LYS	1	0.874	0.933	6.772	36.052	36.052	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.845	-0.860	9.967	-20.707	-20.707	0.000	0.000	0.000	0.000
10	10	GLY	0	0.023	0.000	11.550	1.526	1.526	0.000	0.000	0.000	0.000
11	11	GLY	0	0.025	0.009	10.612	0.880	0.880	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.027	-0.032	11.543	0.275	0.275	0.000	0.000	0.000	0.000
13	13	SER	0	-0.013	0.026	15.023	1.123	1.123	0.000	0.000	0.000	0.000
14	14	SER	0	-0.042	-0.027	13.005	0.426	0.426	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.015	-0.017	15.081	0.490	0.490	0.000	0.000	0.000	0.000
16	16	ARG	1	0.807	0.857	9.026	26.879	26.879	0.000	0.000	0.000	0.000
17	17	PRO	0	-0.018	-0.008	13.275	0.144	0.144	0.000	0.000	0.000	0.000
18	18	PRO	0	0.004	0.005	9.468	-1.497	-1.497	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.081	-0.034	5.526	0.225	0.225	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.921	-0.964	8.649	-23.417	-23.417	0.000	0.000	0.000	0.000

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