FMO DATABASE

FMODB ID: PJMV9

Calculation Name: 1L2Y-A-NMR5-Model38

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	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
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	-54589.261525
FMO2-HF: Nuclear repulsion	47149.870311
FMO2-HF: Total energy	-7439.391214
FMO2-MP2: Total energy	-7461.677429

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.
7.526	11.737	0.097	-1.944	-2.364	-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 : 0.882 / q_NPA : 0.921

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	0.025	0.029	2.866	6.005	9.948	0.097	-1.891	-2.149	-0.002
4	A	4	ILE	0	0.028	0.021	4.094	7.046	7.314	0.000	-0.053	-0.215	0.000
5	A	5	GLN	0	0.026	0.014	6.948	4.220	4.220	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.019	-0.023	7.864	1.452	1.452	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.025	0.003	8.638	2.513	2.513	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.856	0.929	10.709	22.920	22.920	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.907	-0.955	12.640	-18.030	-18.030	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.046	0.040	13.947	1.378	1.378	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.004	-0.004	12.040	0.513	0.513	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.031	-0.004	13.050	0.363	0.363	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.071	-0.024	15.637	0.688	0.688	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.033	-0.007	14.672	0.732	0.732	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.029	0.001	17.030	0.087	0.087	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.949	0.972	8.703	26.728	26.728	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.020	0.025	12.640	-0.474	-0.474	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.013	0.000	9.877	-1.333	-1.333	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.076	-0.025	5.350	0.271	0.271	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.929	-0.967	5.495	-47.553	-47.553	0.000	0.000	0.000	0.000

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