FMO DATABASE

FMODB ID: XV2Z1

Calculation Name: 1L2Y-A-NMR6-Model26

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	-54433.308748
FMO2-HF: Nuclear repulsion	46993.857773
FMO2-HF: Total energy	-7439.450975
FMO2-MP2: Total energy	-7461.755598

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.
0.65800000000001	5.226	0.039	-1.968	-2.639	-0.009

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 : 0.894 / q_NPA : 0.931

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	0.081	0.050	2.974	8.135	11.699	-0.005	-1.693	-1.866	-0.006
4	A	4	ILE	0	0.040	0.012	4.254	7.610	7.959	-0.001	-0.048	-0.300	0.000
5	A	5	GLN	0	0.001	-0.005	6.925	5.277	5.277	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.006	-0.002	7.999	1.473	1.473	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.000	-0.014	8.716	2.699	2.699	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.869	0.934	10.953	26.499	26.499	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.880	-0.867	12.987	-17.975	-17.975	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.082	0.049	14.227	1.394	1.394	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.011	-0.007	12.360	0.480	0.480	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.031	-0.034	13.303	0.442	0.442	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.040	-0.013	15.830	1.118	1.118	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.007	-0.048	15.395	0.725	0.725	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	0.000	17.544	0.234	0.234	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.916	0.954	12.438	22.362	22.362	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.032	0.023	12.703	-0.614	-0.614	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.001	-0.002	8.100	-0.668	-0.668	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.073	-0.040	5.039	0.563	0.563	0.000	0.000	0.000	0.000
20	A	20	SER	-1	-0.936	-0.959	3.072	-59.096	-58.441	0.045	-0.227	-0.473	-0.003

Top

Graph

Manual

About

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