FMO DATABASE

FMODB ID: PKR13

Calculation Name: 1L2Y-A-MD4-7600ps

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	-55353.781393
FMO2-HF: Nuclear repulsion	47914.687648
FMO2-HF: Total energy	-7439.093745
FMO2-MP2: Total energy	-7461.458555

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.
11.132	14.929	3.986	-2.772	-5.011	0.022

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 : 0.910

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	0.106	0.065	2.129	-1.401	0.829	3.925	-2.335	-3.819	0.020
4	4	ILE	0	-0.007	-0.013	3.274	-1.499	-0.153	0.063	-0.413	-0.996	0.002
5	5	GLN	0	-0.005	-0.002	4.917	4.160	4.301	-0.001	-0.024	-0.116	0.000
6	6	TRP	0	0.066	0.027	6.584	2.778	2.778	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.002	-0.023	7.885	2.295	2.295	0.000	0.000	0.000	0.000
8	8	LYS	1	0.888	0.961	8.949	28.511	28.511	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.901	-0.952	10.728	-19.366	-19.366	0.000	0.000	0.000	0.000
10	10	GLY	0	0.078	0.041	12.593	1.531	1.531	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.082	-0.038	11.316	0.840	0.840	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.016	-0.023	12.347	0.561	0.561	0.000	0.000	0.000	0.000
13	13	SER	0	-0.028	-0.007	14.842	0.705	0.705	0.000	0.000	0.000	0.000
14	14	SER	0	0.016	0.035	13.643	0.736	0.736	0.000	0.000	0.000	0.000
15	15	GLY	0	0.001	-0.004	16.492	0.258	0.258	0.000	0.000	0.000	0.000
16	16	ARG	1	0.869	0.943	9.281	24.584	24.584	0.000	0.000	0.000	0.000
17	17	PRO	0	0.021	0.014	13.532	-0.362	-0.362	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.037	-0.021	8.534	-0.903	-0.903	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.083	-0.039	5.605	0.534	0.534	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.906	-0.946	5.583	-32.830	-32.750	-0.001	0.000	-0.080	0.000

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