FMO DATABASE

FMODB ID: XMV9Z

Calculation Name: 1L2Y-A-MD4-60700ps

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	-55451.624441
FMO2-HF: Nuclear repulsion	48012.572183
FMO2-HF: Total energy	-7439.052258
FMO2-MP2: Total energy	-7461.397821

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.
15.869	22.162	5.099	-4.092	-7.3	0.027

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 : 0.893 / q_NPA : 0.926

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	0.100	0.061	2.604	1.421	4.625	0.906	-1.547	-2.563	0.008
4	4	ILE	0	0.006	0.000	2.117	-6.057	-4.193	4.175	-2.017	-4.022	0.020
5	5	GLN	0	-0.059	-0.050	3.378	2.790	4.015	0.018	-0.528	-0.715	-0.001
6	6	TRP	0	0.030	0.023	5.753	3.325	3.325	0.000	0.000	0.000	0.000
7	7	LEU	0	0.045	0.021	6.302	2.608	2.608	0.000	0.000	0.000	0.000
8	8	LYS	1	0.851	0.929	6.809	33.208	33.208	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.783	-0.887	9.867	-27.096	-27.096	0.000	0.000	0.000	0.000
10	10	GLY	0	-0.009	-0.008	12.152	1.564	1.564	0.000	0.000	0.000	0.000
11	11	GLY	0	0.050	0.035	11.111	1.139	1.139	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.056	-0.042	12.135	0.112	0.112	0.000	0.000	0.000	0.000
13	13	SER	0	-0.024	0.004	14.985	0.477	0.477	0.000	0.000	0.000	0.000
14	14	SER	0	-0.009	-0.005	13.346	0.434	0.434	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.009	0.006	15.503	0.053	0.053	0.000	0.000	0.000	0.000
16	16	ARG	1	0.820	0.915	9.077	26.766	26.766	0.000	0.000	0.000	0.000
17	17	PRO	0	0.053	0.025	13.738	-0.421	-0.421	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.010	-0.003	9.711	-0.985	-0.985	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.069	-0.038	6.463	0.683	0.683	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.959	-0.970	8.599	-24.152	-24.152	0.000	0.000	0.000	0.000

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