FMO DATABASE

FMODB ID: P2K5R

Calculation Name: 1L2Y-A-NMR6-Model34

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	-54389.987052
FMO2-HF: Nuclear repulsion	46950.391668
FMO2-HF: Total energy	-7439.595384
FMO2-MP2: Total energy	-7461.882424

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.
-0.46100000000001	3	-0.019	-1.45	-1.994	-0.004

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 : 0.903 / 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

Sort

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	0.066	0.040	3.178	9.831	12.704	-0.017	-1.398	-1.458	-0.004
4	A	4	ILE	0	0.045	0.027	4.204	5.806	6.155	0.000	-0.030	-0.320	0.000
5	A	5	GLN	0	0.025	0.006	6.852	5.243	5.243	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.021	-0.013	7.734	2.009	2.009	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.022	-0.001	9.144	2.783	2.783	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.917	0.968	11.037	23.465	23.465	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.851	-0.904	12.634	-18.679	-18.679	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.039	0.049	14.273	1.321	1.321	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.014	0.013	12.365	0.705	0.705	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.043	-0.038	13.423	0.101	0.101	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.036	-0.007	15.769	1.314	1.314	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.019	-0.029	15.306	0.701	0.701	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.018	-0.002	17.436	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.811	0.883	12.501	21.328	21.328	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.048	0.030	12.126	-0.197	-0.197	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.002	0.002	8.149	-1.103	-1.103	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.072	-0.035	4.534	0.073	0.179	-0.001	-0.010	-0.095	0.000
20	A	20	SER	-1	-0.948	-0.971	4.598	-55.061	-54.928	-0.001	-0.012	-0.121	0.000

Top

Graph

Manual

About

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