FMO DATABASE

FMODB ID: PK3V3

Calculation Name: 1L2Y-A-MD4-25900ps

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	-55821.684913
FMO2-HF: Nuclear repulsion	48382.657214
FMO2-HF: Total energy	-7439.027699
FMO2-MP2: Total energy	-7461.37317

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.
11.404	14.143	11.564	-5.777	-8.526	0.038

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 : 0.910 / q_NPA : 0.940

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	0.115	0.065	2.417	2.068	4.706	2.017	-1.631	-3.024	0.011
4	4	ILE	0	-0.030	-0.055	1.931	-10.506	-11.081	9.528	-3.857	-5.096	0.026
5	5	GLN	0	0.031	0.035	3.981	-2.699	-2.023	0.019	-0.289	-0.406	0.001
6	6	TRP	0	0.027	-0.009	5.642	3.402	3.402	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.012	0.008	6.486	2.275	2.275	0.000	0.000	0.000	0.000
8	8	LYS	1	0.879	0.927	6.073	41.690	41.690	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.904	-0.932	9.406	-21.030	-21.030	0.000	0.000	0.000	0.000
10	10	GLY	0	0.080	0.046	11.770	1.629	1.629	0.000	0.000	0.000	0.000
11	11	GLY	0	0.008	0.003	10.455	0.951	0.951	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.063	-0.036	11.435	0.296	0.296	0.000	0.000	0.000	0.000
13	13	SER	0	-0.042	-0.010	14.895	0.633	0.633	0.000	0.000	0.000	0.000
14	14	SER	0	-0.004	0.025	12.187	0.522	0.522	0.000	0.000	0.000	0.000
15	15	GLY	0	0.014	-0.008	14.411	0.729	0.729	0.000	0.000	0.000	0.000
16	16	ARG	1	0.803	0.893	9.544	26.569	26.569	0.000	0.000	0.000	0.000
17	17	PRO	0	0.059	0.020	13.408	-0.049	-0.049	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	-0.012	9.436	-1.202	-1.202	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.068	-0.021	6.745	0.160	0.160	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.935	-0.954	5.921	-34.034	-34.034	0.000	0.000	0.000	0.000

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