FMO DATABASE

FMODB ID: PG6V1

Calculation Name: 1L2Y-A-MD4-67400ps

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	-55957.944415
FMO2-HF: Nuclear repulsion	48518.801743
FMO2-HF: Total energy	-7439.142673
FMO2-MP2: Total energy	-7461.537519

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.
17.738	17.017	14.125	-4.079	-9.324	0.026

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 : 0.908 / q_NPA : 0.942

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.	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	0.117	0.066	2.305	4.423	6.351	5.277	-2.510	-4.694	0.007
4	4	ILE	0	-0.008	-0.002	1.935	-1.322	-4.266	8.843	-1.454	-4.445	0.018
5	5	GLN	0	0.034	0.005	4.033	1.773	2.068	0.005	-0.115	-0.185	0.001
6	6	TRP	0	-0.028	-0.015	5.502	3.090	3.090	0.000	0.000	0.000	0.000
7	7	LEU	0	0.007	-0.010	6.247	2.200	2.200	0.000	0.000	0.000	0.000
8	8	LYS	1	0.803	0.905	7.809	30.662	30.662	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.767	-0.879	9.682	-24.165	-24.165	0.000	0.000	0.000	0.000
10	10	GLY	0	0.014	0.012	11.509	1.730	1.730	0.000	0.000	0.000	0.000
11	11	GLY	0	0.016	0.015	10.273	1.037	1.037	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.022	-0.021	11.292	0.317	0.317	0.000	0.000	0.000	0.000
13	13	SER	0	0.004	0.015	14.472	0.650	0.650	0.000	0.000	0.000	0.000
14	14	SER	0	-0.054	-0.021	12.477	0.449	0.449	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.005	-0.011	14.773	0.124	0.124	0.000	0.000	0.000	0.000
16	16	ARG	1	0.823	0.930	8.883	25.998	25.998	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	0.024	13.222	-0.382	-0.382	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.003	-0.004	9.085	-1.095	-1.095	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.087	-0.048	5.763	0.877	0.877	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.928	-0.952	8.612	-28.628	-28.628	0.000	0.000	0.000	0.000

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