FMO DATABASE

FMODB ID: XYQ72

Calculation Name: 1L2Y-A-NMR6-Model27

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	-55026.210865
FMO2-HF: Nuclear repulsion	47586.682893
FMO2-HF: Total energy	-7439.527972
FMO2-MP2: Total energy	-7461.842987

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.
4.427	8.444	0.041	-1.696	-2.362	-0.007

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 : 0.870 / q_NPA : 0.914

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	0.046	2.857	9.719	12.935	0.009	-1.517	-1.708	-0.006
4	A	4	ILE	0	0.026	0.013	3.167	8.818	9.417	0.032	-0.134	-0.497	-0.001
5	A	5	GLN	0	-0.012	-0.015	5.854	1.336	1.336	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.035	0.022	7.772	1.883	1.883	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	-0.014	8.531	3.041	3.041	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.870	0.944	10.065	28.127	28.127	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.827	-0.885	12.544	-21.705	-21.705	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.006	0.033	14.041	1.653	1.653	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.001	-0.002	12.313	0.648	0.648	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.006	-0.018	13.294	0.538	0.538	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.047	-0.016	15.913	0.825	0.825	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.015	-0.037	15.896	1.011	1.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.029	-0.003	17.843	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.861	0.927	13.769	20.636	20.636	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.041	0.024	13.189	-0.526	-0.526	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.007	-0.005	8.220	-0.681	-0.681	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.057	-0.032	5.210	0.799	0.799	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.936	-0.959	4.147	-51.667	-51.465	0.000	-0.045	-0.157	0.000

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