FMO DATABASE

FMODB ID: P89JY

Calculation Name: 1L2Y-A-MD4-93800ps

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	-55192.403168
FMO2-HF: Nuclear repulsion	47753.39097
FMO2-HF: Total energy	-7439.012198
FMO2-MP2: Total energy	-7461.369055

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.
18.486	18.015	16.462	-6.306	-9.684	0.03

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 : 0.890 / q_NPA : 0.942

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	0.101	0.059	2.253	1.675	3.810	3.409	-2.079	-3.465	0.009
4	4	ILE	0	-0.016	-0.045	1.830	-7.166	-10.814	13.037	-3.888	-5.500	0.020
5	5	GLN	0	-0.054	-0.013	3.671	4.930	5.768	0.017	-0.326	-0.529	0.001
6	6	TRP	0	0.098	0.038	5.245	2.916	3.120	-0.001	-0.013	-0.190	0.000
7	7	LEU	0	0.021	0.012	6.632	2.690	2.690	0.000	0.000	0.000	0.000
8	8	LYS	1	0.865	0.950	6.731	37.120	37.120	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.847	-0.903	9.534	-25.066	-25.066	0.000	0.000	0.000	0.000
10	10	GLY	0	0.038	0.022	11.687	1.791	1.791	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	0.002	10.662	1.252	1.252	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.012	-0.028	11.671	0.357	0.357	0.000	0.000	0.000	0.000
13	13	SER	0	-0.064	-0.024	14.511	0.827	0.827	0.000	0.000	0.000	0.000
14	14	SER	0	-0.052	-0.021	13.175	0.639	0.639	0.000	0.000	0.000	0.000
15	15	GLY	0	0.062	0.046	15.220	0.250	0.250	0.000	0.000	0.000	0.000
16	16	ARG	1	0.816	0.884	9.930	24.568	24.568	0.000	0.000	0.000	0.000
17	17	PRO	0	0.039	0.017	13.973	-0.208	-0.208	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.042	-0.020	9.690	-0.925	-0.925	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.086	-0.032	6.179	0.457	0.457	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.901	-0.948	8.305	-27.621	-27.621	0.000	0.000	0.000	0.000

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