FMO DATABASE

FMODB ID: XN9LQ

Calculation Name: 1L2Y-A-MD4-67200ps

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	-55746.200779
FMO2-HF: Nuclear repulsion	48307.036688
FMO2-HF: Total energy	-7439.164091
FMO2-MP2: Total energy	-7461.506835

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.
7.304	13.576	2.474	-3.057	-5.69	0.009

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 : 0.872 / q_NPA : 0.924

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	0.039	0.037	3.093	2.885	6.461	0.178	-1.675	-2.079	-0.004
4	4	ILE	0	0.062	0.028	2.385	-1.666	0.374	2.290	-1.217	-3.113	0.013
5	5	GLN	0	-0.022	-0.003	3.610	0.304	0.960	0.006	-0.165	-0.498	0.000
6	6	TRP	0	-0.033	-0.024	5.495	5.136	5.136	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.017	-0.014	6.647	3.025	3.025	0.000	0.000	0.000	0.000
8	8	LYS	1	0.919	0.955	7.452	27.740	27.740	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.863	-0.910	9.292	-26.615	-26.615	0.000	0.000	0.000	0.000
10	10	GLY	0	0.034	0.009	11.353	1.844	1.844	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.012	-0.006	11.203	1.160	1.160	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.011	-0.014	12.157	0.111	0.111	0.000	0.000	0.000	0.000
13	13	SER	0	-0.038	-0.009	15.350	0.987	0.987	0.000	0.000	0.000	0.000
14	14	SER	0	-0.045	-0.028	12.534	0.603	0.603	0.000	0.000	0.000	0.000
15	15	GLY	0	0.048	0.031	14.818	-0.129	-0.129	0.000	0.000	0.000	0.000
16	16	ARG	1	0.835	0.922	8.948	28.110	28.110	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	0.006	13.361	-0.526	-0.526	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	0.005	10.082	-1.453	-1.453	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.093	-0.025	6.363	0.478	0.478	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.897	-0.954	6.991	-34.690	-34.690	0.000	0.000	0.000	0.000

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