FMO DATABASE

FMODB ID: XMV1Z

Calculation Name: 1L2Y-A-MD4-76900ps

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	-55031.830645
FMO2-HF: Nuclear repulsion	47592.784772
FMO2-HF: Total energy	-7439.045873
FMO2-MP2: Total energy	-7461.390502

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.
-16.163	-9.866	14.409	-8.654	-12.053	-0.03

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 : 0.868 / q_NPA : 0.920

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	0.153	0.085	2.628	1.748	4.820	1.528	-1.546	-3.054	0.009
4	4	ILE	0	-0.001	-0.007	1.900	-6.617	-5.901	7.291	-2.909	-5.099	0.013
5	5	GLN	0	-0.020	-0.035	1.980	-28.983	-26.655	5.591	-4.187	-3.732	-0.052
6	6	TRP	0	0.018	0.028	5.229	3.777	3.958	-0.001	-0.012	-0.168	0.000
7	7	LEU	0	0.033	-0.006	6.733	2.634	2.634	0.000	0.000	0.000	0.000
8	8	LYS	1	0.876	0.941	7.450	34.245	34.245	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.822	-0.902	9.211	-27.137	-27.137	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.005	0.004	11.263	1.910	1.910	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.009	-0.011	10.496	1.086	1.086	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.048	-0.033	11.363	0.176	0.176	0.000	0.000	0.000	0.000
13	13	SER	0	-0.011	0.017	14.612	0.363	0.363	0.000	0.000	0.000	0.000
14	14	SER	0	-0.002	0.011	12.454	0.040	0.040	0.000	0.000	0.000	0.000
15	15	GLY	0	0.003	0.002	14.637	0.026	0.026	0.000	0.000	0.000	0.000
16	16	ARG	1	0.831	0.904	8.452	29.449	29.449	0.000	0.000	0.000	0.000
17	17	PRO	0	0.053	0.033	13.754	-0.500	-0.500	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.072	-0.018	9.555	-1.254	-1.254	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.048	-0.031	6.152	0.606	0.606	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.946	7.723	-27.732	-27.732	0.000	0.000	0.000	0.000

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