FMO DATABASE

FMODB ID: PLZJ9

Calculation Name: 1L2Y-A-MD4-54900ps

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	-55582.601444
FMO2-HF: Nuclear repulsion	48143.63935
FMO2-HF: Total energy	-7438.962093
FMO2-MP2: Total energy	-7461.317332

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.
18.505	21.794	9.999	-3.783	-9.502	0.025

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 : 0.881 / q_NPA : 0.922

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	0.092	0.039	2.421	2.875	3.574	4.734	-1.723	-3.709	0.013
4	4	ILE	0	0.007	-0.001	2.198	-7.518	-5.771	5.261	-1.682	-5.325	0.012
5	5	GLN	0	-0.014	-0.019	3.943	-2.717	-1.874	0.004	-0.378	-0.468	0.000
6	6	TRP	0	-0.008	-0.014	5.426	3.810	3.810	0.000	0.000	0.000	0.000
7	7	LEU	0	0.051	0.010	6.593	2.489	2.489	0.000	0.000	0.000	0.000
8	8	LYS	1	0.841	0.930	6.539	40.059	40.059	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.770	-0.875	9.740	-26.199	-26.199	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.009	0.007	11.745	1.795	1.795	0.000	0.000	0.000	0.000
11	11	GLY	0	0.046	0.026	10.604	1.049	1.049	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.083	-0.036	11.577	0.184	0.184	0.000	0.000	0.000	0.000
13	13	SER	0	0.039	0.039	14.207	1.226	1.226	0.000	0.000	0.000	0.000
14	14	SER	0	-0.095	-0.051	12.628	0.085	0.085	0.000	0.000	0.000	0.000
15	15	GLY	0	0.045	0.027	14.941	0.531	0.531	0.000	0.000	0.000	0.000
16	16	ARG	1	0.779	0.872	8.646	27.796	27.796	0.000	0.000	0.000	0.000
17	17	PRO	0	0.066	0.047	12.967	-0.209	-0.209	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	-0.005	9.066	-1.236	-1.236	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.103	-0.058	5.292	0.386	0.386	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.914	-0.937	6.951	-25.901	-25.901	0.000	0.000	0.000	0.000

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