FMO DATABASE

FMODB ID: P72VK

Calculation Name: 1L2Y-A-MD4-76800ps

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	-55498.975788
FMO2-HF: Nuclear repulsion	48059.951055
FMO2-HF: Total energy	-7439.024733
FMO2-MP2: Total energy	-7461.363889

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.
-4.875	0.54199999999999	10.609	-6.227	-9.798	-0.012

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 : 0.866 / q_NPA : 0.940

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	0.064	0.040	2.002	-1.954	-1.241	6.604	-2.824	-4.493	0.018
4	4	ILE	0	0.038	-0.004	2.373	-2.638	-0.241	1.447	-0.946	-2.897	0.001
5	5	GLN	0	-0.012	-0.009	2.289	-25.520	-23.213	2.558	-2.457	-2.408	-0.031
6	6	TRP	0	0.059	0.037	5.699	3.782	3.782	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.011	0.010	7.291	2.991	2.991	0.000	0.000	0.000	0.000
8	8	LYS	1	0.895	0.942	6.072	44.608	44.608	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.875	-0.904	10.000	-27.335	-27.335	0.000	0.000	0.000	0.000
10	10	GLY	0	0.055	0.020	11.948	1.908	1.908	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.006	-0.001	11.092	1.232	1.232	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.041	-0.023	12.024	0.588	0.588	0.000	0.000	0.000	0.000
13	13	SER	0	-0.062	-0.048	15.012	1.240	1.240	0.000	0.000	0.000	0.000
14	14	SER	0	-0.021	0.004	13.225	0.700	0.700	0.000	0.000	0.000	0.000
15	15	GLY	0	0.030	0.009	15.529	0.210	0.210	0.000	0.000	0.000	0.000
16	16	ARG	1	0.854	0.922	9.966	25.101	25.101	0.000	0.000	0.000	0.000
17	17	PRO	0	0.049	0.025	13.302	-0.661	-0.661	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.019	-0.014	8.815	-0.988	-0.988	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.100	-0.038	5.473	0.399	0.399	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.927	-0.963	7.269	-28.538	-28.538	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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