FMO DATABASE

FMODB ID: XQ12Y

Calculation Name: 1L2Y-A-MD4-40000ps

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	-55023.842658
FMO2-HF: Nuclear repulsion	47584.846127
FMO2-HF: Total energy	-7438.996531
FMO2-MP2: Total energy	-7461.368776

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.
13.169	21.509	3.47	-4.346	-7.465	0.011

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 : 0.859 / q_NPA : 0.908

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	0.080	0.061	2.575	-0.099	4.731	1.262	-2.448	-3.644	0.002
4	4	ILE	0	0.036	0.026	2.204	-2.718	0.538	2.203	-1.814	-3.646	0.009
5	5	GLN	0	-0.049	-0.042	4.303	4.134	4.388	0.005	-0.084	-0.175	0.000
6	6	TRP	0	0.021	0.007	6.413	3.683	3.683	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.035	-0.023	5.775	2.649	2.649	0.000	0.000	0.000	0.000
8	8	LYS	1	0.869	0.962	8.846	25.502	25.502	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.811	-0.909	10.755	-24.653	-24.653	0.000	0.000	0.000	0.000
10	10	GLY	0	0.022	0.008	12.099	1.336	1.336	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.007	0.027	10.806	0.813	0.813	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.036	-0.052	11.480	0.495	0.495	0.000	0.000	0.000	0.000
13	13	SER	0	-0.036	-0.010	13.718	0.485	0.485	0.000	0.000	0.000	0.000
14	14	SER	0	0.013	0.021	13.574	1.143	1.143	0.000	0.000	0.000	0.000
15	15	GLY	0	0.011	0.007	15.781	0.304	0.304	0.000	0.000	0.000	0.000
16	16	ARG	1	0.819	0.902	9.740	26.689	26.689	0.000	0.000	0.000	0.000
17	17	PRO	0	0.093	0.057	13.319	-0.389	-0.389	0.000	0.000	0.000	0.000
18	18	PRO	0	0.012	-0.005	8.561	-0.907	-0.907	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.037	6.380	-0.031	-0.031	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.932	-0.950	7.095	-25.267	-25.267	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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