FMO DATABASE

FMODB ID: P3NZL

Calculation Name: 1L2Y-A-NMR5-Model19

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	-54915.946289
FMO2-HF: Nuclear repulsion	47476.433927
FMO2-HF: Total energy	-7439.512362
FMO2-MP2: Total energy	-7461.817754

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.
-32.806	-29.218	5.66	-4.372	-4.876	-0.038

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 : 0.890 / q_NPA : 0.937

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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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	0.067	0.050	3.377	10.052	12.923	0.020	-1.359	-1.532	-0.003
4	A	4	ILE	0	0.047	0.025	4.846	5.948	5.948	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.028	-0.022	6.960	4.205	4.205	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.005	-0.001	7.795	1.584	1.584	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.024	0.002	9.401	2.741	2.741	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.854	0.923	10.771	24.146	24.146	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.897	-0.873	12.821	-19.395	-19.395	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.095	0.056	14.275	1.399	1.399	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.006	-0.006	11.971	0.675	0.675	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.022	-0.030	13.012	0.088	0.088	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.067	-0.021	15.136	1.158	1.158	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.027	-0.069	14.893	0.962	0.962	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.040	-0.013	16.989	-0.072	-0.072	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.929	0.968	11.904	23.369	23.369	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.051	0.034	11.543	-0.184	-0.184	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.004	-0.005	7.564	-1.141	-1.141	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.073	-0.023	4.603	0.672	0.844	-0.001	-0.025	-0.145	0.000
20	A	20	SER	-1	-0.913	-0.965	2.060	-89.013	-88.468	5.641	-2.988	-3.199	-0.035

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