FMO DATABASE

FMODB ID: XMMZZ

Calculation Name: 1L2Y-A-NMR6-Model18

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	-54551.533619
FMO2-HF: Nuclear repulsion	47112.059271
FMO2-HF: Total energy	-7439.474348
FMO2-MP2: Total energy	-7461.7693

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.
-19.608	-15.481	0.048	-1.884	-2.291	-0.003

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 : 0.911 / q_NPA : 0.949

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	0.070	0.030	3.294	8.233	11.355	0.047	-1.512	-1.657	0.000
4	A	4	ILE	0	0.041	0.024	4.898	5.769	5.769	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.016	-0.013	5.264	2.148	2.199	-0.001	-0.001	-0.049	0.000
6	A	6	TRP	0	-0.016	0.000	7.879	0.759	0.759	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.028	-0.001	9.072	2.274	2.274	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.906	0.966	11.209	20.970	20.970	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.925	-0.965	13.100	-17.368	-17.368	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.040	0.043	14.661	1.047	1.047	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.007	12.032	0.480	0.480	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.038	-0.034	13.005	0.163	0.163	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.036	-0.014	15.258	0.975	0.975	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.030	-0.019	14.298	0.462	0.462	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.021	0.000	16.438	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.941	0.965	11.529	24.407	24.407	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.030	0.023	11.408	-0.388	-0.388	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.014	0.006	7.197	-0.590	-0.590	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.060	-0.018	4.343	0.884	1.070	-0.001	-0.028	-0.157	0.000
20	A	20	SER	-1	-0.968	-0.986	3.717	-69.822	-69.054	0.003	-0.343	-0.428	-0.003

Top

Graph

Manual

About

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