FMO DATABASE

FMODB ID: XV261

Calculation Name: 1L2Y-A-NMR6-Model9

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: NMR

Registration Date: 2018-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

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	-54399.402134
FMO2-HF: Nuclear repulsion	46959.964367
FMO2-HF: Total energy	-7439.437767
FMO2-MP2: Total energy	-7461.719913

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(A:1:ASN)

Summations of interaction energy for fragment #1(A: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.
2.339	6.395	0.04	-2.005	-2.093	-0.002

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.945

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.	ChainChain species.	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	A	3	TYR	0	0.057	0.030	3.470	6.847	10.540	0.037	-1.952	-1.779	-0.002
4	A	4	ILE	0	0.019	0.011	3.732	5.735	6.098	0.003	-0.053	-0.314	0.000
5	A	5	GLN	0	-0.004	-0.010	5.412	4.625	4.625	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.021	-0.016	7.740	0.972	0.972	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.013	-0.011	8.910	2.272	2.272	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.882	0.933	10.623	21.872	21.872	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.916	-0.941	12.604	-17.150	-17.150	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.041	0.025	14.239	1.337	1.337	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.010	0.004	12.726	0.499	0.499	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.006	-0.022	13.802	0.159	0.159	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.088	-0.029	15.920	0.866	0.866	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.069	0.042	15.439	0.563	0.563	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.020	0.006	17.554	0.159	0.159	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.933	0.966	8.910	27.643	27.643	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.029	0.022	12.980	-0.546	-0.546	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.001	0.001	8.746	-0.895	-0.895	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.098	-0.046	5.454	1.145	1.145	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.922	-0.959	5.115	-53.764	-53.764	0.000	0.000	0.000	0.000

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