FMO DATABASE

FMODB ID: P85ZY

Calculation Name: 1L2Y-A-MD4-87700ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

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. 1.20171117

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	-55700.269901
FMO2-HF: Nuclear repulsion	48261.182312
FMO2-HF: Total energy	-7439.087589
FMO2-MP2: Total energy	-7461.440352

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(:1:ASN)

Summations of interaction energy for fragment #1(: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.
-7.786	-3.133	5.791	-3.816	-6.629	0.02

Interaction energy analysis for fragmet #1(: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.	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	3	TYR	0	0.088	0.073	2.190	2.768	4.834	3.415	-2.217	-3.264	0.011
4	4	ILE	0	-0.002	-0.012	2.372	-5.103	-2.866	2.377	-1.519	-3.095	0.009
5	5	GLN	0	0.007	-0.003	4.456	1.067	1.218	0.000	-0.041	-0.110	0.000
6	6	TRP	0	0.041	0.009	5.900	2.584	2.584	0.000	0.000	0.000	0.000
7	7	LEU	0	0.040	0.015	7.156	2.115	2.115	0.000	0.000	0.000	0.000
8	8	LYS	1	0.842	0.942	8.451	25.934	25.934	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.849	-0.912	10.279	-22.906	-22.906	0.000	0.000	0.000	0.000
10	10	GLY	0	0.007	0.002	12.155	1.254	1.254	0.000	0.000	0.000	0.000
11	11	GLY	0	0.069	0.039	11.126	0.927	0.927	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.056	-0.041	12.050	0.189	0.189	0.000	0.000	0.000	0.000
13	13	SER	0	-0.047	-0.002	15.018	0.566	0.566	0.000	0.000	0.000	0.000
14	14	SER	0	-0.010	-0.009	13.253	0.294	0.294	0.000	0.000	0.000	0.000
15	15	GLY	0	0.025	0.011	15.525	0.284	0.284	0.000	0.000	0.000	0.000
16	16	ARG	1	0.804	0.901	9.822	24.394	24.394	0.000	0.000	0.000	0.000
17	17	PRO	0	0.002	0.011	12.696	0.068	0.068	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.031	-0.026	8.987	-1.254	-1.254	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.055	-0.039	5.330	-0.284	-0.284	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.913	-0.943	4.365	-40.683	-40.484	-0.001	-0.039	-0.160	0.000

Top

Graph

Manual

About

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