FMO DATABASE

FMODB ID: XR9Y8

Calculation Name: 1L2Y-A-MD4-60200ps

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	-55509.150676
FMO2-HF: Nuclear repulsion	48070.157257
FMO2-HF: Total energy	-7438.993419
FMO2-MP2: Total energy	-7461.358525

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.
-13.655	-11.671	17.096	-8.152	-10.929	-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 : 0.850 / 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	0.097	0.051	2.684	4.113	6.889	0.977	-1.326	-2.428	0.009
4	4	ILE	0	0.001	-0.004	2.017	-5.969	-5.004	6.769	-2.780	-4.954	0.023
5	5	GLN	0	-0.015	-0.021	1.839	-36.611	-38.368	9.350	-4.046	-3.547	-0.054
6	6	TRP	0	0.049	0.013	5.413	3.938	3.938	0.000	0.000	0.000	0.000
7	7	LEU	0	0.006	0.004	6.131	2.479	2.479	0.000	0.000	0.000	0.000
8	8	LYS	1	0.930	0.947	5.276	43.694	43.694	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.835	-0.869	9.463	-27.214	-27.214	0.000	0.000	0.000	0.000
10	10	GLY	0	0.057	0.021	11.713	1.791	1.791	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.012	-0.023	10.628	1.077	1.077	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.037	-0.001	11.530	0.127	0.127	0.000	0.000	0.000	0.000
13	13	SER	0	-0.080	-0.048	14.576	0.704	0.704	0.000	0.000	0.000	0.000
14	14	SER	0	0.014	0.028	13.168	0.317	0.317	0.000	0.000	0.000	0.000
15	15	GLY	0	0.010	-0.002	15.457	0.714	0.714	0.000	0.000	0.000	0.000
16	16	ARG	1	0.802	0.890	8.567	28.646	28.646	0.000	0.000	0.000	0.000
17	17	PRO	0	0.058	0.036	13.472	-0.630	-0.630	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.045	-0.016	9.656	-1.234	-1.234	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.080	-0.038	6.302	0.122	0.122	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.932	-0.957	7.780	-29.719	-29.719	0.000	0.000	0.000	0.000

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