FMO DATABASE

FMODB ID: PZYZN

Calculation Name: 1L2Y-A-MD4-26200ps

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	-54915.000574
FMO2-HF: Nuclear repulsion	47476.06333
FMO2-HF: Total energy	-7438.937244
FMO2-MP2: Total energy	-7461.248153

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.
35.886	41.281	0.725	-2.004	-4.116	0.005

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 : 0.908 / q_NPA : 0.928

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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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	0.140	0.068	2.972	1.081	3.961	0.319	-1.065	-2.133	0.005
4	4	ILE	0	-0.001	-0.018	2.590	-0.143	2.163	0.407	-0.906	-1.807	0.000
5	5	GLN	0	-0.040	-0.025	4.499	1.991	2.200	-0.001	-0.033	-0.176	0.000
6	6	TRP	0	-0.005	-0.011	6.621	3.573	3.573	0.000	0.000	0.000	0.000
7	7	LEU	0	0.036	0.026	7.072	2.492	2.492	0.000	0.000	0.000	0.000
8	8	LYS	1	0.864	0.916	6.496	41.615	41.615	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.883	-0.917	10.198	-20.218	-20.218	0.000	0.000	0.000	0.000
10	10	GLY	0	0.000	0.022	12.540	1.548	1.548	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.021	-0.028	11.890	1.036	1.036	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.015	-0.007	12.807	0.430	0.430	0.000	0.000	0.000	0.000
13	13	SER	0	-0.008	0.002	15.865	0.537	0.537	0.000	0.000	0.000	0.000
14	14	SER	0	-0.025	-0.003	14.081	0.278	0.278	0.000	0.000	0.000	0.000
15	15	GLY	0	-0.017	-0.014	16.055	0.566	0.566	0.000	0.000	0.000	0.000
16	16	ARG	1	0.921	0.961	8.855	26.933	26.933	0.000	0.000	0.000	0.000
17	17	PRO	0	0.032	-0.002	13.409	0.255	0.255	0.000	0.000	0.000	0.000
18	18	PRO	0	0.000	0.007	11.102	-1.646	-1.646	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.064	-0.030	6.497	-0.271	-0.271	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.944	-0.956	8.401	-24.171	-24.171	0.000	0.000	0.000	0.000

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