FMO DATABASE

FMODB ID: P82YY

Calculation Name: 1L2Y-A-MD4-41200ps

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	-55156.721325
FMO2-HF: Nuclear repulsion	47717.842946
FMO2-HF: Total energy	-7438.878379
FMO2-MP2: Total energy	-7461.200978

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.
13.289	18.562	2.975	-2.696	-5.552	0.009

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 : 0.878 / q_NPA : 0.921

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

Sort

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	0.072	0.030	2.687	1.099	5.518	0.596	-1.842	-3.173	0.008
4	4	ILE	0	0.022	0.016	2.525	0.488	1.342	2.379	-0.854	-2.379	0.001
5	5	GLN	0	-0.003	-0.011	6.071	3.391	3.391	0.000	0.000	0.000	0.000
6	6	TRP	0	0.013	0.025	7.404	2.305	2.305	0.000	0.000	0.000	0.000
7	7	LEU	0	0.035	-0.004	6.720	2.228	2.228	0.000	0.000	0.000	0.000
8	8	LYS	1	0.874	0.945	9.907	29.121	29.121	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.859	-0.900	11.806	-18.122	-18.122	0.000	0.000	0.000	0.000
10	10	GLY	0	0.054	0.036	13.289	1.371	1.371	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.016	-0.003	11.927	0.666	0.666	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.084	-0.065	12.914	0.055	0.055	0.000	0.000	0.000	0.000
13	13	SER	0	-0.032	-0.019	15.877	0.467	0.467	0.000	0.000	0.000	0.000
14	14	SER	0	-0.078	-0.032	13.565	-0.112	-0.112	0.000	0.000	0.000	0.000
15	15	GLY	0	0.036	0.018	15.585	0.636	0.636	0.000	0.000	0.000	0.000
16	16	ARG	1	0.871	0.930	10.718	24.994	24.994	0.000	0.000	0.000	0.000
17	17	PRO	0	0.092	0.044	13.350	-0.015	-0.015	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.029	-0.002	9.877	-1.620	-1.620	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.064	-0.053	5.250	0.160	0.160	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.917	-0.937	5.611	-33.823	-33.823	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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