FMO DATABASE

FMODB ID: P72YK

Calculation Name: 1L2Y-A-MD4-62600ps

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	-55829.519066
FMO2-HF: Nuclear repulsion	48390.53992
FMO2-HF: Total energy	-7438.979146
FMO2-MP2: Total energy	-7461.369385

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.
5.619	6.74	12.884	-5.869	-8.135	0.019

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 : 0.838 / 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	0.138	0.052	2.591	3.851	7.086	1.864	-1.999	-3.100	0.003
4	4	ILE	0	-0.022	-0.005	1.848	-4.445	-7.406	10.989	-3.473	-4.554	0.016
5	5	GLN	0	0.054	-0.010	3.769	-1.234	-0.387	0.031	-0.397	-0.481	0.000
6	6	TRP	0	0.004	0.003	5.630	1.584	1.584	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.062	-0.023	5.839	1.742	1.742	0.000	0.000	0.000	0.000
8	8	LYS	1	0.926	0.963	7.208	29.670	29.670	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.813	-0.881	9.739	-21.339	-21.339	0.000	0.000	0.000	0.000
10	10	GLY	0	0.051	0.016	11.536	1.265	1.265	0.000	0.000	0.000	0.000
11	11	GLY	0	0.007	0.010	10.702	0.698	0.698	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.041	-0.021	11.580	0.164	0.164	0.000	0.000	0.000	0.000
13	13	SER	0	-0.024	0.009	14.701	0.603	0.603	0.000	0.000	0.000	0.000
14	14	SER	0	-0.026	-0.042	12.478	0.406	0.406	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.020	0.006	14.601	-0.041	-0.041	0.000	0.000	0.000	0.000
16	16	ARG	1	0.805	0.910	8.778	23.900	23.900	0.000	0.000	0.000	0.000
17	17	PRO	0	0.051	0.026	13.550	-0.110	-0.110	0.000	0.000	0.000	0.000
18	18	PRO	0	0.002	0.008	9.370	-0.822	-0.822	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.082	-0.040	5.767	0.527	0.527	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.946	-0.969	8.416	-30.800	-30.800	0.000	0.000	0.000	0.000

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