FMO DATABASE

FMODB ID: X1NNZ

Calculation Name: 1L2Y-A-MD4-100000ps

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	-55094.140157
FMO2-HF: Nuclear repulsion	47655.05582
FMO2-HF: Total energy	-7439.084337
FMO2-MP2: Total energy	-7461.438215

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.
-8.024	-5.195	9.559	-6.394	-5.995	-0.082

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 : 0.821 / q_NPA : 0.890

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	0.120	0.091	3.656	2.624	5.560	-0.018	-1.327	-1.591	-0.010
4	4	ILE	0	0.000	-0.028	3.262	3.514	4.117	0.024	-0.120	-0.507	-0.001
5	5	GLN	0	0.059	0.018	1.788	-31.572	-32.282	9.553	-4.947	-3.897	-0.071
6	6	TRP	0	0.014	0.013	5.642	3.672	3.672	0.000	0.000	0.000	0.000
7	7	LEU	0	0.000	-0.002	8.028	3.110	3.110	0.000	0.000	0.000	0.000
8	8	LYS	1	0.859	0.928	7.529	31.209	31.209	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.781	-0.859	10.139	-27.803	-27.803	0.000	0.000	0.000	0.000
10	10	GLY	0	0.005	0.004	11.794	1.941	1.941	0.000	0.000	0.000	0.000
11	11	GLY	0	0.010	0.005	12.967	0.921	0.921	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.043	-0.032	14.141	0.208	0.208	0.000	0.000	0.000	0.000
13	13	SER	0	-0.028	-0.025	17.529	0.588	0.588	0.000	0.000	0.000	0.000
14	14	SER	0	0.005	0.025	13.722	0.665	0.665	0.000	0.000	0.000	0.000
15	15	GLY	0	0.017	0.008	15.701	-0.166	-0.166	0.000	0.000	0.000	0.000
16	16	ARG	1	0.781	0.888	8.968	28.676	28.676	0.000	0.000	0.000	0.000
17	17	PRO	0	0.019	0.019	15.401	-0.412	-0.412	0.000	0.000	0.000	0.000
18	18	PRO	0	0.001	0.003	11.613	-1.305	-1.305	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.094	-0.046	7.304	0.790	0.790	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.890	-0.939	8.938	-24.684	-24.684	0.000	0.000	0.000	0.000

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