FMO DATABASE

FMODB ID: P43ZN

Calculation Name: 1L2Y-A-MD4-37800ps

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	-54217.627545
FMO2-HF: Nuclear repulsion	46778.646721
FMO2-HF: Total energy	-7438.980824
FMO2-MP2: Total energy	-7461.297721

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.
5.913	10.046	6.256	-3.432	-6.959	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 : 0.875 / q_NPA : 0.928

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	0.103	0.065	2.537	3.609	6.225	1.539	-1.475	-2.681	0.009
4	4	ILE	0	-0.014	-0.027	2.067	-4.646	-3.760	4.709	-1.776	-3.820	0.019
5	5	GLN	0	-0.056	-0.020	3.675	7.055	7.686	0.008	-0.181	-0.458	0.000
6	6	TRP	0	0.108	0.057	5.783	2.975	2.975	0.000	0.000	0.000	0.000
7	7	LEU	0	0.023	0.015	5.513	2.802	2.802	0.000	0.000	0.000	0.000
8	8	LYS	1	0.827	0.925	8.302	25.319	25.319	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.863	-0.935	10.021	-24.522	-24.522	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.040	-0.023	11.450	1.882	1.882	0.000	0.000	0.000	0.000
11	11	GLY	0	0.011	0.005	10.499	0.991	0.991	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.044	-0.015	11.383	0.441	0.441	0.000	0.000	0.000	0.000
13	13	SER	0	-0.001	0.016	14.495	1.260	1.260	0.000	0.000	0.000	0.000
14	14	SER	0	-0.071	-0.056	13.369	0.453	0.453	0.000	0.000	0.000	0.000
15	15	GLY	0	0.032	0.015	15.528	0.709	0.709	0.000	0.000	0.000	0.000
16	16	ARG	1	0.901	0.947	13.565	18.017	18.017	0.000	0.000	0.000	0.000
17	17	PRO	0	0.050	0.027	13.986	-0.280	-0.280	0.000	0.000	0.000	0.000
18	18	PRO	0	0.009	-0.006	10.266	-1.124	-1.124	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.111	-0.037	6.715	0.822	0.822	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.911	-0.946	7.624	-29.850	-29.850	0.000	0.000	0.000	0.000

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