FMO DATABASE

FMODB ID: PZ68N

Calculation Name: 1L2Y-A-MD4-78500ps

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	-55457.586875
FMO2-HF: Nuclear repulsion	48018.58815
FMO2-HF: Total energy	-7438.998725
FMO2-MP2: Total energy	-7461.366394

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.
6.584	10.474	7.251	-4.217	-6.922	0.028

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 : 0.889 / q_NPA : 0.913

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	0.093	0.049	2.399	2.952	6.503	1.781	-2.109	-3.222	0.005
4	4	ILE	0	0.018	0.005	2.036	-3.256	-3.196	5.465	-1.994	-3.530	0.023
5	5	GLN	0	-0.040	-0.026	4.048	-5.595	-5.316	0.005	-0.114	-0.170	0.000
6	6	TRP	0	0.020	0.026	5.843	2.169	2.169	0.000	0.000	0.000	0.000
7	7	LEU	0	0.008	-0.018	6.641	2.512	2.512	0.000	0.000	0.000	0.000
8	8	LYS	1	0.905	0.951	7.522	33.462	33.462	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.804	-0.868	10.070	-27.079	-27.079	0.000	0.000	0.000	0.000
10	10	GLY	0	0.015	0.006	11.945	1.648	1.648	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.007	-0.017	10.853	1.313	1.313	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.029	-0.017	11.877	-0.496	-0.496	0.000	0.000	0.000	0.000
13	13	SER	0	0.008	0.004	14.764	0.807	0.807	0.000	0.000	0.000	0.000
14	14	SER	0	-0.043	-0.006	12.540	0.332	0.332	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.034	-0.008	14.616	0.019	0.019	0.000	0.000	0.000	0.000
16	16	ARG	1	0.831	0.920	9.023	28.303	28.303	0.000	0.000	0.000	0.000
17	17	PRO	0	0.030	0.017	13.610	-0.120	-0.120	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.032	-0.027	9.017	-1.156	-1.156	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.046	-0.029	5.619	0.252	0.252	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.945	-0.954	7.748	-29.483	-29.483	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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