FMO DATABASE

FMODB ID: X1N7Z

Calculation Name: 1L2Y-A-MD4-98000ps

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	-55930.057866
FMO2-HF: Nuclear repulsion	48490.95649
FMO2-HF: Total energy	-7439.101376
FMO2-MP2: Total energy	-7461.469442

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.
26.261	30.99	0.443	-1.55	-3.623	-0.012

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 : 0.866 / q_NPA : 0.923

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	0.116	0.074	3.729	2.568	4.991	-0.023	-0.835	-1.565	-0.007
4	4	ILE	0	0.000	-0.004	2.618	1.562	3.135	0.468	-0.518	-1.523	-0.005
5	5	GLN	0	-0.065	-0.028	3.698	3.754	4.331	-0.001	-0.189	-0.388	0.000
6	6	TRP	0	0.013	0.015	5.300	4.978	5.134	-0.001	-0.008	-0.147	0.000
7	7	LEU	0	0.040	0.005	7.338	3.225	3.225	0.000	0.000	0.000	0.000
8	8	LYS	1	0.901	0.945	5.668	44.491	44.491	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.835	-0.879	9.248	-27.538	-27.538	0.000	0.000	0.000	0.000
10	10	GLY	0	0.022	0.004	11.399	2.285	2.285	0.000	0.000	0.000	0.000
11	11	GLY	0	0.062	0.018	11.792	1.378	1.378	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.053	-0.028	12.873	0.285	0.285	0.000	0.000	0.000	0.000
13	13	SER	0	-0.035	-0.018	16.191	1.262	1.262	0.000	0.000	0.000	0.000
14	14	SER	0	-0.028	-0.002	13.366	0.358	0.358	0.000	0.000	0.000	0.000
15	15	GLY	0	0.021	0.009	15.467	0.631	0.631	0.000	0.000	0.000	0.000
16	16	ARG	1	0.782	0.877	9.907	27.454	27.454	0.000	0.000	0.000	0.000
17	17	PRO	0	0.053	0.022	15.043	-0.499	-0.499	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.016	0.002	10.669	-1.358	-1.358	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.073	-0.029	7.364	1.217	1.217	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.931	-0.964	6.726	-39.792	-39.792	0.000	0.000	0.000	0.000

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